N-[(4-ethoxyphenyl)methyl]-N-(4,4,4-trifluorobutyl)cyclopropanamine

• ChemBase编号: 712876
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C1(CC1)N(Cc1ccc(cc1)OCC)CCCC(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)CCCC(F)(F)F
• InChI: InChI=1S/C16H22F3NO/c1-2-21-15-8-4-13(5-9-15)12-20(14-6-7-14)11-3-10-16(17,18)19/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3
• InChIKey: RPAIJBGFKJQQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(4,4,4-trifluorobutyl)cyclopropanamine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-(4,4,4-trifluorobutyl)cyclopropanamine
• 别名: N-(4-ethoxybenzyl)-N-(4,4,4-trifluorobutyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.73089474
• LogD (pH = 7.4): 2.0785427
• Log P: 4.0934043
• 摩尔折射率: 77.6806 cm^3
• 极化性: 29.377808 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.61
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8