{1-[2-(trifluoromethyl)phenyl]cyclopropyl}methanamine

• ChemBase编号: 806825
• 分子式: C11H12F3N
• 平均质量: 215.2148896
• 单一同位素质量: 215.09218405
• SMILES: NCC1(CC1)c1c(cccc1)C(F)(F)F
• Canonical SMILES: NCC1(CC1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)9-4-2-1-3-8(9)10(7-15)5-6-10/h1-4H,5-7,15H2
• InChIKey: ALLBBKZZMNLOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(trifluoromethyl)phenyl]cyclopropyl}methanamine
• IUPAC传统名: {1-[2-(trifluoromethyl)phenyl]cyclopropyl}methanamine
• 别名: C-[1-(2-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPYL]-METHYLAMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.43269184
• LogD (pH = 7.4): 0.5818083
• Log P: 2.5447717
• 摩尔折射率: 52.3276 cm^3
• 极化性: 19.453003 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%