N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 686138
• 分子式: C14H15F4NO
• 平均质量: 289.2686128
• 单一同位素质量: 289.10897699
• SMILES: C1(C(C1)C(=O)NCc1c(C(F)(F)F)ccc(c1)F)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C14H15F4NO/c1-13(2)6-11(13)12(20)19-7-8-5-9(15)3-4-10(8)14(16,17)18/h3-5,11H,6-7H2,1-2H3,(H,19,20)
• InChIKey: SVDPQQAIFDWCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.05523
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3052735
• LogD (pH = 7.4): 3.3052728
• Log P: 3.3052738
• 摩尔折射率: 66.5882 cm^3
• 极化性: 24.59418 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.77
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4