3-chloro-5-(trifluoromethyl)-2,3-dihydropyridin-2-one

• ChemBase ID: 288043
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: O=C1C(Cl)C=C(C(F)(F)F)C=N1
• Canonical SMILES: ClC1C=C(C=NC1=O)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2,4H
• InChIKey: VYXURPHQEVENDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)-2,3-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)-3H-pyridin-2-one
• Synonyms: 3-Chloro-5-(trifluoromethyl)pyridin-2(3H)-one

Database IDs

• CAS Number: 76041-71-9
• MDL Number: MFCD00153095
• PubChem SID: 180673574
• PubChem CID: 53482103

CALCULATED PROPERTIES

• Acid pKa: 5.6787095
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.83666575
• LogD (pH = 7.4): -0.65260386
• Log P: 1.0572162
• Molar Refractivity: 36.764 cm^3
• Polarizability: 13.232466 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%