2-{[3-(trifluoromethyl)phenyl]amino}(2H4)benzoic acid

• ChemBase ID: 169032
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 281.2299096
• Monoisotopic Mass: 281.06636323
• SMILES: c1cccc(c1C(=O)O)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
• InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]amino}(^2H₄)benzoic acid
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]amino}(^2H₄)benzoic acid
• Synonyms: 2-[[3-(Trifluoromethyl)phenyl]amino]benzoic Acid-d4; 2-[3-(Trifluoromethyl)anilino]benzoic Acid-d4; 3'-Trifluoromethyldiphenylamine-2-carboxylic Acid-d4; Fullsafe-d4; INF 1837-d4; Meralen-d4; Sastridex-d4; Surika-d4; Tecramine-d4; Flufenamic Acid-d4

Database IDs

• PubChem SID: 162263164
• PubChem CID: 46781596

CALCULATED PROPERTIES

• Acid pKa: 3.8783112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6219354
• LogD (pH = 7.4): 2.0239105
• Log P: 5.248603
• Molar Refractivity: 67.7741 cm^3
• Polarizability: 24.535881 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale-Yellow Solid
• Melting Point: 125°C

DETAILS

Toronto Research Chemicals - F435002

Anti-inflammatory; analgesic.

REFERENCES

• Winder, et al.: Arthritis Rheum., 6, 36 (1963)
• Inglot, et al.: J. Gen. Virol., 4, 203 (1963)
• Zoni, et al.: Farmaco. Ed. Sci., 26, 191 (1963)
• Abignente, E., et al.: Anal. Profiles Drug Subs., 11, 313 (1963)