1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 277700
• 分子式: C8H13F3N2O2
• 平均质量: 226.1962296
• 单一同位素质量: 226.09291233
• SMILES: C(C1(CCC(C(=O)O)(CC1)N)N)(F)(F)F
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)(N)C(F)(F)F
• InChI: InChI=1S/C8H13F3N2O2/c9-8(10,11)7(13)3-1-6(12,2-4-7)5(14)15/h1-4,12-13H2,(H,14,15)
• InChIKey: GFMYTBSMJWMRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• 别名: 1,4-diamino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

登记号

• MDL号: MFCD19686504
• PubChem SID: 164333610
• PubChem CID: 54594719

理论计算性质

• Acid pKa: 2.0364187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4849892
• LogD (pH = 7.4): -2.0099864
• Log P: -2.0062172
• 摩尔折射率: 45.7241 cm^3
• 极化性: 17.862768 Å^3
• 极化表面积: 89.34 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): -2.989

产品相关信息

• 纯度: 95%