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

• ChemBase ID: 229091
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: C(C(=O)CC(=O)c1ncccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)c1ccccn1
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6/h1-4H,5H2
• InChIKey: NSRIWFKXEDHYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4027-51-4
• MDL Number: MFCD06245223
• PubChem SID: 164285001
• PubChem CID: 2771478

CALCULATED PROPERTIES

• Acid pKa: 7.1564775
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0431387
• LogD (pH = 7.4): 1.6139998
• Log P: 2.053254
• Molar Refractivity: 44.8373 cm^3
• Polarizability: 16.484 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%