1-{3-[4-(trifluoromethyl)phenyl]phenyl}ethan-1-one

• ChemBase ID: 93961
• Molecular Formular: C15H11F3O
• Molecular Mass: 264.2424496
• Monoisotopic Mass: 264.07619963
• SMILES: FC(c1ccc(cc1)c1cccc(c1)C(=O)C)(F)F
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H11F3O/c1-10(19)12-3-2-4-13(9-12)11-5-7-14(8-6-11)15(16,17)18/h2-9H,1H3
• InChIKey: GJSSKZPNVPUDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(trifluoromethyl)phenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(trifluoromethyl)phenyl]phenyl}ethanone
• Synonyms: 2-(4'-Trifluoromethyl[1,1'-biphenyl]-3-yl)ethan-1-one; 3-Acetyl-4'-(trifluoromethyl)biphenyl

Database IDs

• MDL Number: MFCD06801747
• PubChem SID: 162080616
• PubChem CID: 2783407

CALCULATED PROPERTIES

• Acid pKa: 16.035374
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0559673
• LogD (pH = 7.4): 4.0559673
• Log P: 4.0559673
• Molar Refractivity: 67.5707 cm^3
• Polarizability: 25.927717 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant