4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one

• ChemBase ID: 96247
• Molecular Formular: C13H8F8O
• Molecular Mass: 332.1892456
• Monoisotopic Mass: 332.04474064
• SMILES: FC(C(C(F)F)(F)F)(C(/C=C/C(=O)c1ccccc1)(F)F)F
• Canonical SMILES: FC(C(C(C(/C=C/C(=O)c1ccccc1)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C13H8F8O/c14-10(15)12(18,19)13(20,21)11(16,17)7-6-9(22)8-4-2-1-3-5-8/h1-7,10H
• InChIKey: BCBQUHNJLALFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
• IUPAC Traditional name: 4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one
• Synonyms: 4,4,5,5,6,6,7,7-octafluoro-1-phenylhept-2-en-1-one

Database IDs

• MDL Number: MFCD00722780
• PubChem SID: 162082896
• PubChem CID: 5709401

CALCULATED PROPERTIES

• Acid pKa: 11.724749
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.651416
• LogD (pH = 7.4): 4.6514106
• Log P: 4.6514163
• Molar Refractivity: 60.8288 cm^3
• Polarizability: 21.883871 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true