sodium (2Z)-1,1,1-trifluoro-4-oxo-4-(pyridin-4-yl)but-2-en-2-olate

• ChemBase ID: 255831
• Molecular Formular: C9H5F3NNaO2
• Molecular Mass: 239.1264796
• Monoisotopic Mass: 239.01700735
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1ccncc1.[Na+]
• Canonical SMILES: O=C(c1ccncc1)/C=C(/C(F)(F)F)\[O-].[Na+]
• InChI: InChI=1S/C9H6F3NO2.Na/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6;/h1-5,15H;/q;+1/p-1/b8-5-
• InChIKey: JMZXDTOCOADZSE-HGKIGUAWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-1,1,1-trifluoro-4-oxo-4-(pyridin-4-yl)but-2-en-2-olate
• IUPAC Traditional name: sodium (2Z)-1,1,1-trifluoro-4-oxo-4-(pyridin-4-yl)but-2-en-2-olate
• Synonyms: sodium 1,1,1-trifluoro-4-oxo-4-(pyridin-4-yl)but-2-en-2-olate

Database IDs

• MDL Number: MFCD09040617
• PubChem SID: 164311741
• PubChem CID: 23690836

CALCULATED PROPERTIES

• Acid pKa: 3.8876052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.68213266
• LogD (pH = 7.4): -2.1669
• Log P: 0.7047696
• Molar Refractivity: 58.0002 cm^3
• Polarizability: 16.474127 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.904

Product Information

• Purity: 95%