3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 264343
• Molecular Formular: C15H13F3N2O
• Molecular Mass: 294.2717296
• Monoisotopic Mass: 294.09799771
• SMILES: C(c1cc(NC(=O)c2cc(c(cc2)C)N)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)N)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O/c1-9-5-6-10(7-13(9)19)14(21)20-12-4-2-3-11(8-12)15(16,17)18/h2-8H,19H2,1H3,(H,20,21)
• InChIKey: GRJIABFMPQBAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 3-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD09805758
• PubChem SID: 164320253
• PubChem CID: 20119694

CALCULATED PROPERTIES

• Acid pKa: 11.588195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6267984
• LogD (pH = 7.4): 3.6274393
• Log P: 3.6274745
• Molar Refractivity: 77.3068 cm^3
• Polarizability: 26.895805 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.526

Product Information

• Purity: 95%