2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase ID: 813456
• Molecular Formular: C8H2F6O
• Molecular Mass: 228.0912992
• Monoisotopic Mass: 228.000984
• SMILES: C(C(=O)c1cc(c(c(c1)F)F)F)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H2F6O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
• InChIKey: FUCOIMRDYLXIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanone
• Synonyms: 2,2,2,3',4',5'-HEXAFLUOROACETOPHENONE

Database IDs

• CAS Number: 886369-68-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0913277
• LogD (pH = 7.4): 3.0913277
• Log P: 3.0913277
• Molar Refractivity: 38.1202 cm^3
• Polarizability: 13.383355 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%