4,4,4-trifluoro-1-(pyridin-4-yl)butane-1,3-dione

• ChemBase ID: 229089
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: C(C(=O)CC(=O)c1ccncc1)(F)(F)F
• Canonical SMILES: O=C(c1ccncc1)CC(=O)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-4H,5H2
• InChIKey: VVFWWIMDNOGGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 399-06-4
• MDL Number: MFCD01566518
• PubChem SID: 164284999
• PubChem CID: 238298

CALCULATED PROPERTIES

• Acid pKa: 7.270119
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6587172
• LogD (pH = 7.4): 1.2967974
• Log P: 1.6674035
• Molar Refractivity: 45.2093 cm^3
• Polarizability: 16.479805 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.546

Product Information

• Purity: 95%