4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione

• ChemBase ID: 122148
• Molecular Formular: C10H7F3O2
• Molecular Mass: 216.1565896
• Monoisotopic Mass: 216.03981412
• SMILES: C(C(=O)C(F)F)C(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(C(F)F)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H7F3O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-4,10H,5H2
• InChIKey: QRGKDXJGWCBIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione
• IUPAC Traditional name: 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione
• Synonyms: 4,4-difluoro-1-(4-fluorophenyl)butane-1,3-dione

Database IDs

• PubChem SID: 162216501
• PubChem CID: 16394819

CALCULATED PROPERTIES

• Acid pKa: 8.003014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3087623
• LogD (pH = 7.4): 2.2134748
• Log P: 2.3101232
• Molar Refractivity: 46.7112 cm^3
• Polarizability: 17.212992 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true