1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 587866
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: c1(c(=O)n(ccc1)Cc1ncccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-5-3-7-17(11(10)18)8-9-4-1-2-6-16-9/h1-7H,8H2
• InChIKey: IGTRGCIDBGUMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5715367
• LogD (pH = 7.4): 1.5885663
• Log P: 1.5887882
• Molar Refractivity: 60.1651 cm^3
• Polarizability: 21.65167 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.31
• LOG S: -0.87
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3