tert-butyl N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamate

• ChemBase编号: 282138
• 分子式: C12H20F3NO3
• 平均质量: 283.2873096
• 单一同位素质量: 283.13952817
• SMILES: C(C1(CCC(NC(=O)OC(C)(C)C)CC1)O)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(CC1)(O)C(F)(F)F
• InChI: InChI=1S/C12H20F3NO3/c1-10(2,3)19-9(17)16-8-4-6-11(18,7-5-8)12(13,14)15/h8,18H,4-7H2,1-3H3,(H,16,17)
• InChIKey: HRYYNPRJLWMTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamate
• IUPAC传统名: tert-butyl N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamate
• 别名: tert-butyl N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamate

登记号

• MDL号: MFCD16990790
• PubChem SID: 180667669
• PubChem CID: 50986477

理论计算性质

• Acid pKa: 11.246272
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1580546
• LogD (pH = 7.4): 2.1579938
• Log P: 2.1580555
• 摩尔折射率: 62.8152 cm^3
• 极化性: 24.111485 Å^3
• 极化表面积: 58.56 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): 1.716

产品相关信息

• 纯度: 95%