6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one

• ChemBase ID: 310642
• Molecular Formular: C14H17F3O2
• Molecular Mass: 274.2787896
• Monoisotopic Mass: 274.11806444
• SMILES: C(C(F)(F)F)(CC(=O)C(C)(C)C)(c1ccccc1)O
• Canonical SMILES: O=C(C(C)(C)C)CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C14H17F3O2/c1-12(2,3)11(18)9-13(19,14(15,16)17)10-7-5-4-6-8-10/h4-8,19H,9H2,1-3H3
• InChIKey: SOAPATQWIPYRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
• IUPAC Traditional name: 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one
• Synonyms: 6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-phenylhexan-3-one

Database IDs

• CAS Number: 146801-16-3
• MDL Number: MFCD00555362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9886775
• LogD (pH = 7.4): 3.9880145
• Log P: 3.988686
• Molar Refractivity: 65.9213 cm^3
• Polarizability: 25.007902 Å^3
• Polar Surface Area: 37.3 Å^2