tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate

• ChemBase编号: 274201
• 分子式: C15H20F3NO3
• 平均质量: 319.3194096
• 单一同位素质量: 319.13952817
• SMILES: C(C(C(NC(=O)OC(C)(C)C)Cc1ccccc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20F3NO3/c1-14(2,3)22-13(21)19-11(12(20)15(16,17)18)9-10-7-5-4-6-8-10/h4-8,11-12,20H,9H2,1-3H3,(H,19,21)
• InChIKey: GMFMLQKDFXFOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate
• 别名: tert-butyl N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)carbamate

登记号

• MDL号: MFCD18785629
• PubChem SID: 164330111
• PubChem CID: 54593065

理论计算性质

• Acid pKa: 10.890315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2642994
• LogD (pH = 7.4): 3.2641613
• Log P: 3.2643013
• 摩尔折射率: 75.2422 cm^3
• 极化性: 28.757978 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149 - 151°C
• 疏水性(logP): 3.313

产品相关信息

• 纯度: 95%