4,4,4-trifluoro-1-(5-methylfuran-2-yl)butane-1,3-dione

• ChemBase ID: 274327
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1(oc(cc1)C)C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(o1)C)CC(=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12/h2-3H,4H2,1H3
• InChIKey: DAWIAMPYBTWSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-(5-methylfuran-2-yl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-1-(5-methylfuran-2-yl)butane-1,3-dione
• Synonyms: 4,4,4-trifluoro-1-(5-methylfuran-2-yl)butane-1,3-dione

Database IDs

• MDL Number: MFCD03420654
• PubChem SID: 164330237
• PubChem CID: 43186929

CALCULATED PROPERTIES

• Acid pKa: 6.7228956
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1196542
• LogD (pH = 7.4): 1.3862259
• Log P: 2.1448839
• Molar Refractivity: 44.9068 cm^3
• Polarizability: 16.141283 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%