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

• ChemBase编号: 835447
• 分子式: C11H13F4NO
• 平均质量: 251.2206328
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-(4-fluorobutyl)-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8287112
• LogD (pH = 7.4): 1.8287113
• Log P: 1.8287113
• 摩尔折射率: 58.0858 cm^3
• 极化性: 20.196535 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.38
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 5