ContaminantDB: Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:21:03 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044530

Identification

Common Name

Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester

Class

Small Molecule

Description

Ufenamate (INN) is a topical analgesic.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Flufenamic acid butyl ester	Kegg
Combec	Kegg
Flufenamate butyl ester	Generator
Ufenamic acid	Generator
Butyl flufenamate	MeSH
Butyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid	Generator

Chemical Formula

C₁₈H₁₈F₃NO₂

Average Molecular Mass

337.342 g/mol

Monoisotopic Mass

337.129 g/mol

CAS Registry Number

67330-25-0

IUPAC Name

butyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoate

Traditional Name

combec

SMILES

CCCCOC(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3

InChI Key

JDLSRXWHEBFHNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Trifluoromethylbenzene
Benzoyl
Aniline or substituted anilines
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Monocarboxylic acid or derivatives
Alkyl fluoride
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
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	0.0013 g/L	ALOGPS
logP	5.23	ALOGPS
logP	6.92	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.51	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.42 m³·mol⁻¹	ChemAxon
Polarizability	33.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-000i-2039000000-516443ce632a762bd62e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9142000000-7fdc0d4b3d51080330b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9160000000-bee66fd10b0fa86bd9e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0059000000-e19fe2908ff590819e89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0091000000-28180a35255f5c48643e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1190000000-8bd1c73e37af6c322336	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

Ufenamate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5632

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

Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester (CHEM044530)

Structure for CHEM044530: Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester