ContaminantDB: Butanamide, N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluoro-

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:44:09 UTC

Update Date

2016-11-09 01:23:03 UTC

Accession Number

CHEM044124

Identification

Common Name

Butanamide, N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluoro-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanimidate	Generator

Chemical Formula

C₁₀H₇F₇N₂O₂

Average Molecular Mass

320.167 g/mol

Monoisotopic Mass

320.040 g/mol

CAS Registry Number

847-51-8

IUPAC Name

N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanimidic acid

Traditional Name

N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluorobutanimidic acid

SMILES

NC1=CC(O)=C(C=C1)N=C(O)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C10H7F7N2O2/c11-8(12,9(13,14)10(15,16)17)7(21)19-5-2-1-4(18)3-6(5)20/h1-3,20H,18H2,(H,19,21)

InChI Key

STPOJASQXPXVMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkyl carboxylic acid and derivatives

Alternative Parents

Substituents

Perfluoroalkyl carboxylic acid or derivatives
Anilide
M-aminophenol
Aminophenol
Aniline or substituted anilines
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.035 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.87	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-21	ChemAxon
pKa (Strongest Basic)	16.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.7 m³·mol⁻¹	ChemAxon
Polarizability	21.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0509000000-2055a2bffcc42a4c7999	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0902000000-3fec50bc87fc3884ef08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-8900000000-3c1d1d49357ae055085c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0709000000-fdd02cfa77d287a9a835	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0905000000-80b253c9af42ed77894f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-2910000000-c3eca84ebd76e6950011	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

Not Available

PubChem Compound ID

70060

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

Butanamide, N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluoro- (CHEM044124)

Structure for CHEM044124: Butanamide, N-(4-amino-2-hydroxyphenyl)-2,2,3,3,4,4,4-heptafluoro-