2,2,2-trifluoro-1-(4-phenylphenyl)ethan-1-one

• ChemBase ID: 813472
• Molecular Formular: C14H9F3O
• Molecular Mass: 250.2158696
• Monoisotopic Mass: 250.06054957
• SMILES: C(C(=O)c1ccc(cc1)c1ccccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H9F3O/c15-14(16,17)13(18)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: RRQMTKLKELCWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-phenylphenyl)ethanone
• Synonyms: 4'-PHENYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 2369-31-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.310447
• LogD (pH = 7.4): 4.310447
• Log P: 4.310447
• Molar Refractivity: 62.6072 cm^3
• Polarizability: 24.110739 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%