4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione

• ChemBase ID: 97554
• Molecular Formular: C13H9F7O3
• Molecular Mass: 346.1975824
• Monoisotopic Mass: 346.04399169
• SMILES: FC(C(C(C(=O)CC(=O)c1ccc(cc1)OC)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H9F7O3/c1-23-8-4-2-7(3-5-8)9(21)6-10(22)11(14,15)12(16,17)13(18,19)20/h2-5H,6H2,1H3
• InChIKey: NAAZVBWIBHEFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyphenyl)hexane-1,3-dione
• Synonyms: 1-(4-Methoxyphenyl)-2H,2H-perfluorohexane-1,3-dione

Database IDs

• PubChem SID: 162104995
• PubChem CID: 2782542

CALCULATED PROPERTIES

• Acid pKa: 5.0996356
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.583603
• LogD (pH = 7.4): 1.8795011
• Log P: 4.1286902
• Molar Refractivity: 63.1654 cm^3
• Polarizability: 23.20227 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true