{3-[3,5-bis(trifluoromethyl)phenyl]propyl}(methyl)amine

• ChemBase编号: 808778
• 分子式: C12H13F6N
• 平均质量: 285.2287392
• 单一同位素质量: 285.09521874
• SMILES: N(C)CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CNCCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H13F6N/c1-19-4-2-3-8-5-9(11(13,14)15)7-10(6-8)12(16,17)18/h5-7,19H,2-4H2,1H3
• InChIKey: BUTOLHWWKQGMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[3,5-bis(trifluoromethyl)phenyl]propyl}(methyl)amine
• IUPAC传统名: {3-[3,5-bis(trifluoromethyl)phenyl]propyl}(methyl)amine
• 别名: [3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PROPYL]-METHYL-AMINE

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.7919596
• LogD (pH = 7.4): 1.3221687
• Log P: 4.0205216
• 摩尔折射率: 60.6094 cm^3
• 极化性: 21.616606 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%