N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 264342
• Molecular Formular: C15H13F3N2O
• Molecular Mass: 294.2717296
• Monoisotopic Mass: 294.09799771
• SMILES: C(c1cc(C(=O)Nc2cc(c(cc2)C)N)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C15H13F3N2O/c1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18/h2-8H,19H2,1H3,(H,20,21)
• InChIKey: UFOJNUSJWKEEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD09930727
• PubChem SID: 164320252
• PubChem CID: 11529455

CALCULATED PROPERTIES

• Acid pKa: 12.964466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6241894
• LogD (pH = 7.4): 3.6274319
• Log P: 3.6274745
• Molar Refractivity: 77.3068 cm^3
• Polarizability: 26.89537 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.108

Product Information

• Purity: 95%