N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 468013
• 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(cc(C(F)(F)F)cc1)F)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4NO/c1-13(2)6-10(13)12(20)19-7-8-3-4-9(5-11(8)15)14(16,17)18/h3-5,10H,6-7H2,1-2H3,(H,19,20)
• InChIKey: YTVCQLGGWLGYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.052261
• 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: 24.594011 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: 2.61
• LOG S: -3.54
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4