1-(4-fluorophenyl)-N-{[2-(trifluoromethyl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 641628
• 分子式: C18H15F4NO
• 平均质量: 337.3114128
• 单一同位素质量: 337.10897699
• SMILES: C1(CC1)(C(=O)NCc1c(C(F)(F)F)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H15F4NO/c19-14-7-5-13(6-8-14)17(9-10-17)16(24)23-11-12-3-1-2-4-15(12)18(20,21)22/h1-8H,9-11H2,(H,23,24)
• InChIKey: VLBZKMHHYJMWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[2-(trifluoromethyl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[2-(trifluoromethyl)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(trifluoromethyl)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.101963
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.4080257
• LogD (pH = 7.4): 4.408025
• Log P: 4.4080257
• 摩尔折射率: 82.1605 cm^3
• 极化性: 30.369156 Å^3
• 极化表面积: 29.1 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: 1
• Log P: 3.37
• LOG S: -4.54
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5