4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one

• ChemBase ID: 95472
• Molecular Formular: C13H10F8O2
• Molecular Mass: 350.2045256
• Monoisotopic Mass: 350.05530532
• SMILES: FC(C(C(CC(=O)c1ccccc1)O)(F)F)(C(C(F)F)(F)F)F
• Canonical SMILES: OC(C(C(C(C(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C13H10F8O2/c14-10(15)12(18,19)13(20,21)11(16,17)9(23)6-8(22)7-4-2-1-3-5-7/h1-5,9-10,23H,6H2
• InChIKey: YCAHTGLVMDENOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one
• IUPAC Traditional name: 4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one
• Synonyms: 4,4,5,5,6,6,7,7-octafluoro-3-hydroxy-1-phenylheptan-1-one

Database IDs

• MDL Number: MFCD00551737
• PubChem SID: 162082121
• PubChem CID: 2779844

CALCULATED PROPERTIES

• Acid pKa: 9.72661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.578663
• LogD (pH = 7.4): 3.5766478
• Log P: 3.578689
• Molar Refractivity: 61.097 cm^3
• Polarizability: 22.904388 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true