ContaminantDB: 1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinone

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:38:14 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044863

Identification

Common Name

1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinone

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀FNO₃

Average Molecular Mass

281.327 g/mol

Monoisotopic Mass

281.143 g/mol

CAS Registry Number

116256-11-2

IUPAC Name

1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-one

Traditional Name

1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-one

SMILES

COC1CN(CCCOC2=CC=C(F)C=C2)CCC1=O

InChI Identifier

InChI=1S/C15H20FNO3/c1-19-15-11-17(9-7-14(15)18)8-2-10-20-13-5-3-12(16)4-6-13/h3-6,15H,2,7-11H2,1H3

InChI Key

HEVIJEFDFFKZPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Piperidinone
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Piperidine
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
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	0.96 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	16.83	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.19 m³·mol⁻¹	ChemAxon
Polarizability	30.05 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0290000000-d697142b9b236f2609a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w33-1920000000-240871c695fb2830872a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ikm-6900000000-3a424da0fdac054235f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0490000000-5a9255534615a24d64fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2930000000-56b51cdb6cbac82745e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9400000000-0d071515ea0fc39f040c	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

11065870

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

1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinone (CHEM044863)

Structure for CHEM044863: 1-(3-(4-fluorophenoxy)propyl)-3-methoxy-4-piperidinone