N-[(4-aminophenyl)methyl]-4-(trifluoromethyl)benzamide

• ChemBase ID: 272043
• Molecular Formular: C15H13F3N2O
• Molecular Mass: 294.2717296
• Monoisotopic Mass: 294.09799771
• SMILES: C(c1ccc(C(=O)NCc2ccc(N)cc2)cc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)CNC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O/c16-15(17,18)12-5-3-11(4-6-12)14(21)20-9-10-1-7-13(19)8-2-10/h1-8H,9,19H2,(H,20,21)
• InChIKey: VXFSAOWKAFZJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]-4-(trifluoromethyl)benzamide
• Synonyms: N-[(4-aminophenyl)methyl]-4-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD11960289
• PubChem SID: 164327953
• PubChem CID: 39403253

CALCULATED PROPERTIES

• Acid pKa: 14.791929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8016648
• LogD (pH = 7.4): 2.8207095
• Log P: 2.820958
• Molar Refractivity: 75.3198 cm^3
• Polarizability: 26.796062 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%