4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butan-1-one

• ChemBase ID: 797622
• Molecular Formular: C11H8F6O
• Molecular Mass: 270.1710392
• Monoisotopic Mass: 270.0479342
• SMILES: C(CC(=O)c1cc(ccc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)CCC(F)(F)F
• InChI: InChI=1S/C11H8F6O/c12-10(13,14)5-4-9(18)7-2-1-3-8(6-7)11(15,16)17/h1-3,6H,4-5H2
• InChIKey: NJPZCAPBWTYIHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butan-1-one
• Synonyms: 3,5-Bis(trifluoroMethyl)propiophenone

Database IDs

• CAS Number: 85068-34-4

CALCULATED PROPERTIES

• Acid pKa: 10.303999
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7440012
• LogD (pH = 7.4): 3.7434669
• Log P: 3.7440078
• Molar Refractivity: 52.4457 cm^3
• Polarizability: 18.648449 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%