3-chloro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 251100
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: c1(C(F)(F)F)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=c1[nH]cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 3-chloro-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00153095
• PubChem SID: 164307010
• PubChem CID: 725436

CALCULATED PROPERTIES

• Acid pKa: 7.5756493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2822183
• LogD (pH = 7.4): 1.0952646
• Log P: 1.2854359
• Molar Refractivity: 38.0511 cm^3
• Polarizability: 13.380796 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%