3-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine

• ChemBase编号: 257817
• 分子式: C14H21F6N
• 平均质量: 317.3136592
• 单一同位素质量: 317.157819
• SMILES: C(C1CC(NC2CC(C(F)(F)F)CCC2)CCC1)(F)(F)F
• Canonical SMILES: FC(C1CCCC(C1)NC1CCCC(C1)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H21F6N/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20/h9-12,21H,1-8H2
• InChIKey: CWLMKZQZGZWEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
• IUPAC传统名: 3-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
• 别名: N,N-bis[3-(trifluoromethyl)cyclohexyl]amine

登记号

• MDL号: MFCD11505553
• PubChem SID: 164313727
• PubChem CID: 43810724

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.294026
• LogD (pH = 7.4): 1.4135473
• Log P: 4.5342894
• 摩尔折射率: 67.5348 cm^3
• 极化性: 25.369278 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.4

产品相关信息

• 纯度: 95%