2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 98456
• Molecular Formular: C15H12F3NO
• Molecular Mass: 279.2570896
• Monoisotopic Mass: 279.08709867
• SMILES: N(c1cc(ccc1)C(F)(F)F)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO/c16-15(17,18)12-7-4-8-13(10-12)19-14(20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,19,20)
• InChIKey: AWZJXXWDKOAELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 3'-(Trifluoromethyl)-2-phenylacetanilide

Database IDs

• CAS Number: 1939-21-5
• MDL Number: MFCD00043457
• PubChem SID: 162084882
• PubChem CID: 137261

CALCULATED PROPERTIES

• Acid pKa: 13.717174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9231446
• LogD (pH = 7.4): 3.9231443
• Log P: 3.9231446
• Molar Refractivity: 71.6166 cm^3
• Polarizability: 25.81988 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant