4,4,4-trifluoro-1-(3-methylphenyl)butane-1,3-dione

• ChemBase ID: 274332
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C(C(=O)CC(=O)c1cc(ccc1)C)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c1-7-3-2-4-8(5-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
• InChIKey: VOFWLZQTWRLBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11849497
• PubChem SID: 164330242
• PubChem CID: 18624099

CALCULATED PROPERTIES

• Acid pKa: 7.809006
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.396372
• LogD (pH = 7.4): 3.255613
• Log P: 3.3984973
• Molar Refractivity: 52.4074 cm^3
• Polarizability: 18.977787 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%