1-(4-acetylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 98831
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: O=C(c1ccc(cc1)C(=O)C(F)(F)F)C
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H7F3O2/c1-6(14)7-2-4-8(5-3-7)9(15)10(11,12)13/h2-5H,1H3
• InChIKey: FCHCYEDIAATYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-acetylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-Acetylphenyl)-2,2,2-trifluoroethan-1-one; 4'(Trifluoroacetyl)acetophenone

Database IDs

• PubChem SID: 162105238
• PubChem CID: 13119840

CALCULATED PROPERTIES

• Acid pKa: 15.700567
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2208695
• LogD (pH = 7.4): 2.2208695
• Log P: 2.2208695
• Molar Refractivity: 47.8738 cm^3
• Polarizability: 17.228271 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant