ChemFOnt: Showing chemical card for Niflumic Acid (CFc000009834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:05 UTC

Chemfont ID

CFc000009834

Molecule Identification

Common Name

Niflumic Acid

Definition

Niflumic Acid is only found in individuals that have used or taken this drug. It is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis. [PubChem]Niflumic acid is able to inhibit both phospholipase A2 as well as COX-2, thereby acting as an antiinflamatory and pain reduction agent.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NFA	Kegg
Niflugel	Kegg
Niflumate	Generator
2-(3-(Trifluoromethyl)-phenyl)aminonicotinic acid	HMDB
2-(3-(Trifluoromethyl)anilino)nicotinic acid	HMDB
2-(3-Trifluoromethyl-phenylamino)-nicotinic acid	HMDB
2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid	HMDB
2-[(3-Trifluoromethyl)phenyl]amino-3-pyridine-carboxylic acid	HMDB
2-[3-(Trifluoromethyl)anilino]nicotinic acid	HMDB
Lopac-N-0630	HMDB
NFL	HMDB
Nifluminic acid	HMDB
UPSA brand 1 OF niflumic acid	HMDB
UPSA brand 2 OF niflumic acid	HMDB
UPSA conseil brand OF niflumic acid	HMDB
Upsamedica brand OF niflumic acid	HMDB
Niflactol	HMDB
Nifluril	HMDB
Acid, niflumic	HMDB
Donalgin	HMDB
Flunir	HMDB

Chemical Formula

C₁₃H₉F₃N₂O₂

Average Molecular Weight

282.218

Monoisotopic Molecular Weight

282.061612157

IUPAC Name

2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

Traditional Name

niflumic acid

CAS Registry Number

4394-00-7

SMILES

OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

InChI Identifier

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

InChI Key

JZFPYUNJRRFVQU-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
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aniline or substituted anilines
Aminopyridine
Pyridine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl halide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Alkyl fluoride
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:34888 )
aromatic carboxylic acid (CHEBI:34888 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015573)
Membrane (HMDB: HMDB0015573)

Source

Exogenous

Exogenous (HMDB: HMDB0015573)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	4.33	ALOGPS
logP	3.12	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	5.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.93 m³·mol⁻¹	ChemAxon
Polarizability	24.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon