3-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 34974
• Molecular Formular: C16H12F3NO2
• Molecular Mass: 307.2671896
• Monoisotopic Mass: 307.08201329
• SMILES: C(c1c(NC(=O)CC(=O)c2ccccc2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H12F3NO2/c17-16(18,19)12-8-4-5-9-13(12)20-15(22)10-14(21)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,22)
• InChIKey: BNRFXWSJKVJVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-Oxo-3-phenyl-N-[2-(trifluoromethyl)phenyl]-propanamide

Database IDs

• MDL Number: MFCD02088188
• PubChem SID: 160998281
• PubChem CID: 3435082

CALCULATED PROPERTIES

• Acid pKa: 11.326173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7352715
• LogD (pH = 7.4): 3.735221
• Log P: 3.7352722
• Molar Refractivity: 77.0559 cm^3
• Polarizability: 27.773462 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false