tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate

• ChemBase编号: 282149
• 分子式: C14H22F3NO3
• 平均质量: 309.3245896
• 单一同位素质量: 309.15517823
• SMILES: C1(C(F)(F)F)(C2CC(NC(=O)OC(C)(C)C)CC1CC2)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2CCC(C1)C2(O)C(F)(F)F
• InChI: InChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-10-6-8-4-5-9(7-10)13(8,20)14(15,16)17/h8-10,20H,4-7H2,1-3H3,(H,18,19)
• InChIKey: ZGJCKXWUDJUCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate
• 别名: tert-butyl N-[8-hydroxy-8-(trifluoromethyl)bicyclo[3.2.1]octan-3-yl]carbamate

登记号

• MDL号: MFCD19442744
• PubChem SID: 180667680
• PubChem CID: 50986473

理论计算性质

• Acid pKa: 10.998999
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.424274
• LogD (pH = 7.4): 2.424166
• Log P: 2.4242752
• 摩尔折射率: 69.9562 cm^3
• 极化性: 27.022713 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): 2.03

产品相关信息

• 纯度: 95%