N-(3-aminophenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 270499
• Molecular Formular: C14H11F3N2O
• Molecular Mass: 280.2451496
• Monoisotopic Mass: 280.08234764
• SMILES: C(c1cc(C(=O)Nc2cc(N)ccc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O/c15-14(16,17)10-4-1-3-9(7-10)13(20)19-12-6-2-5-11(18)8-12/h1-8H,18H2,(H,19,20)
• InChIKey: OXTAWUMXNUGWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-aminophenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(3-aminophenyl)-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD09804112
• PubChem SID: 164326409
• PubChem CID: 20117519

CALCULATED PROPERTIES

• Acid pKa: 12.796953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1091611
• LogD (pH = 7.4): 3.1139896
• Log P: 3.1140532
• Molar Refractivity: 72.2656 cm^3
• Polarizability: 25.149874 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%