4,4,4-trifluoro-1-(2-fluorophenyl)butane-1,3-dione

• ChemBase ID: 274245
• Molecular Formular: C10H6F4O2
• Molecular Mass: 234.1470528
• Monoisotopic Mass: 234.03039231
• SMILES: C(C(=O)CC(=O)c1c(F)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1ccccc1F
• InChI: InChI=1S/C10H6F4O2/c11-7-4-2-1-3-6(7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
• InChIKey: ZMJUOMSUMXJFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(2-fluorophenyl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(2-fluorophenyl)butane-1,3-dione
• Synonyms: 4,4,4-trifluoro-1-(2-fluorophenyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD03420699
• PubChem SID: 164330155
• PubChem CID: 43186919

CALCULATED PROPERTIES

• Acid pKa: 6.960446
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0129993
• LogD (pH = 7.4): 2.4543655
• Log P: 3.027778
• Molar Refractivity: 47.5826 cm^3
• Polarizability: 17.159115 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%