1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 635811
• Molecular Formular: C13H15F3N2O
• Molecular Mass: 272.2662096
• Monoisotopic Mass: 272.11364777
• SMILES: C(c1cc(nc(c1)C)CCN1C(=O)CCC1)(F)(F)F
• Canonical SMILES: O=C1CCCN1CCc1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O/c1-9-7-10(13(14,15)16)8-11(17-9)4-6-18-5-2-3-12(18)19/h7-8H,2-6H2,1H3
• InChIKey: YROLEZWBRACWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3651401
• LogD (pH = 7.4): 1.4769361
• Log P: 1.4785707
• Molar Refractivity: 64.3527 cm^3
• Polarizability: 23.882915 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.33
• LOG S: -2.32
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4