3,5-bis(trifluoromethyl)cyclohexan-1-amine

• ChemBase编号: 254772
• 分子式: C8H11F6N
• 平均质量: 235.1700592
• 单一同位素质量: 235.07956868
• SMILES: C(C1CC(C(F)(F)F)CC(C1)N)(F)(F)F
• Canonical SMILES: NC1CC(CC(C1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H11F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h4-6H,1-3,15H2
• InChIKey: HLLGJXAKKIPKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(trifluoromethyl)cyclohexan-1-amine
• IUPAC传统名: 3,5-bis(trifluoromethyl)cyclohexan-1-amine
• 别名: 3,5-bis(trifluoromethyl)cyclohexanamine

登记号

• MDL号: MFCD09040758
• PubChem SID: 164310682
• PubChem CID: 16228797

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.72506946
• LogD (pH = 7.4): -0.42283866
• Log P: 2.3024385
• 摩尔折射率: 41.746 cm^3
• 极化性: 15.47041 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.223

产品相关信息

• 纯度: 95%