5-(3,5-difluorophenyl)cyclohexane-1,3-dione

• ChemBase ID: 60761
• Molecular Formular: C12H10F2O2
• Molecular Mass: 224.2034064
• Monoisotopic Mass: 224.064886
• SMILES: c1(C2CC(=O)CC(=O)C2)cc(cc(c1)F)F
• Canonical SMILES: O=C1CC(CC(=O)C1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C12H10F2O2/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-2,5,8H,3-4,6H2
• InChIKey: IPXMHIXARNRVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-difluorophenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3,5-difluorophenyl)cyclohexane-1,3-dione
• Synonyms: 5-(3,5-Difluorophenyl)cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD08753431
• PubChem SID: 162026502
• PubChem CID: 17606577

CALCULATED PROPERTIES

• Acid pKa: 8.668334
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5268433
• LogD (pH = 7.4): 2.5043497
• Log P: 2.5271378
• Molar Refractivity: 54.017 cm^3
• Polarizability: 20.24517 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false