tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate

• ChemBase编号: 282139
• 分子式: C10H16F3NO3
• 平均质量: 255.2341496
• 单一同位素质量: 255.10822804
• SMILES: C1(C(F)(F)F)(CC(C1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C10H16F3NO3/c1-8(2,3)17-7(15)14-6-4-9(16,5-6)10(11,12)13/h6,16H,4-5H2,1-3H3,(H,14,15)
• InChIKey: VKIUORAPQPBASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate
• IUPAC传统名: tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate
• 别名: tert-butyl N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]carbamate

登记号

• MDL号: MFCD16990792
• PubChem SID: 180667670
• PubChem CID: 50986471

理论计算性质

• Acid pKa: 11.182702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1233293
• LogD (pH = 7.4): 1.1232587
• Log P: 1.1233301
• 摩尔折射率: 53.526 cm^3
• 极化性: 20.530806 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): 1.97

产品相关信息

• 纯度: 95%