2-amino-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 264068
• Molecular Formular: C14H11F3N2O
• Molecular Mass: 280.2451496
• Monoisotopic Mass: 280.08234764
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccccc1N)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O/c15-14(16,17)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)18/h1-8H,18H2,(H,19,20)
• InChIKey: OAEMTEMEJOQHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-amino-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 2-amino-N-[3-(trifluoromethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD00423371
• PubChem SID: 164319978
• PubChem CID: 1517275

CALCULATED PROPERTIES

• Acid pKa: 11.588346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7639046
• LogD (pH = 7.4): 3.7640245
• Log P: 3.764053
• Molar Refractivity: 72.2656 cm^3
• Polarizability: 25.150927 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%