ContaminantDB: Flurtamone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:42:34 UTC

Update Date

2016-11-09 01:13:46 UTC

Accession Number

CHEM008278

Identification

Common Name

Flurtamone

Class

Small Molecule

Description

A member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄F₃NO₂

Average Molecular Mass

333.310 g/mol

Monoisotopic Mass

333.098 g/mol

CAS Registry Number

96525-23-4

IUPAC Name

5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuran-3-one

Traditional Name

5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-3-one

SMILES

CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3

InChI Key

NYRMIJKDBAQCHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
3-furanone
Dihydrofuran
Vinylogous amide
Vinylogous ester
Ketene acetal or derivatives
Ketone
Cyclic ketone
Secondary aliphatic amine
Secondary amine
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	3.7	ALOGPS
logP	4.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.51 m³·mol⁻¹	ChemAxon
Polarizability	31.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-4933000000-d7054306301411462c4f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0259000000-457f60db952338844b67	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0980000000-cece9da8ee969227c1fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-001j-0449000000-f2a199f98e732f7f43cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-7d2fe5552826042221bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0009000000-b666188d03ebe9cb238c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-1960000000-b3846d679911831edc44	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-6653dac6d2b28083ff2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0039000000-dc08e3917aa5944049f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-002b-0290000000-216d45d8df573187e47a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0093000000-dfac5834d8d93be4477d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-86f6144f8cc1baede5be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001j-0649000000-2edf30ed3a1d7ce1be00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0109000000-22b3a89cbe53aeff1780	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-540dc0582b9250a09152	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004i-0980000000-f01a4c17fb1174f1b0e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-0002-0192000000-009468cb3ae5aee43bcc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0019-0900000000-305b10ed2cb90bb200aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-001a-0921000000-327316e8c0709ef17767	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0019-0900000000-cd97e2b2517202bcba90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-0409000000-ff3297a5f33e7bfc1988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-1529000000-5a07cc80b9eed182546c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9810000000-8b992ad23885fd530666	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-438ac297dcdb38bc6fea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1229000000-5b3504c7cb9a2fe47129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3911000000-4c6af75b357d01b51a4d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

138738

PubChem Compound ID

91755

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Flurtamone (CHEM008278)

Structure for CHEM008278: Flurtamone