1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 835447
• Molecular Formular: C11H13F4NO
• Molecular Mass: 251.2206328
• Monoisotopic Mass: 251.09332692
• SMILES: c1(C(F)(F)F)cc(=O)n(c(c1)C)CCCCF
• Canonical SMILES: FCCCCn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C11H13F4NO/c1-8-6-9(11(13,14)15)7-10(17)16(8)5-3-2-4-12/h6-7H,2-5H2,1H3
• InChIKey: ZPBZWUXSMGBBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8287112
• LogD (pH = 7.4): 1.8287113
• Log P: 1.8287113
• Molar Refractivity: 58.0858 cm^3
• Polarizability: 20.196535 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.75
• LOG S: -3.38
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 5