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

• ChemBase ID: 97660
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: O(c1ccc(cc1)C(=O)CC(=O)C(F)F)C
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(=O)C(F)F
• InChI: InChI=1S/C11H10F2O3/c1-16-8-4-2-7(3-5-8)9(14)6-10(15)11(12)13/h2-5,11H,6H2,1H3
• InChIKey: IHLFDMHYDXVXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419781
• PubChem SID: 162084245
• PubChem CID: 2782518

CALCULATED PROPERTIES

• Acid pKa: 5.1560225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5041575
• LogD (pH = 7.4): -0.18950762
• Log P: 2.00975
• Molar Refractivity: 52.958 cm^3
• Polarizability: 19.923351 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant