tert-butyl N-[2-(difluoromethyl)cyclobutyl]carbamate

• ChemBase编号: 240153
• 分子式: C10H17F2NO2
• 平均质量: 221.2442864
• 单一同位素质量: 221.12273523
• SMILES: C1(C(NC(=O)OC(C)(C)C)CC1)C(F)F
• Canonical SMILES: FC(C1CCC1NC(=O)OC(C)(C)C)F
• InChI: InChI=1S/C10H17F2NO2/c1-10(2,3)15-9(14)13-7-5-4-6(7)8(11)12/h6-8H,4-5H2,1-3H3,(H,13,14)
• InChIKey: LRNVUWPJESBIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(difluoromethyl)cyclobutyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(difluoromethyl)cyclobutyl]carbamate
• 别名: tert-butyl N-[2-(difluoromethyl)cyclobutyl]carbamate

登记号

• MDL号: MFCD22392070
• PubChem SID: 164296063
• PubChem CID: 71756473

理论计算性质

• Acid pKa: 13.708295
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.008232
• LogD (pH = 7.4): 2.0082319
• Log P: 2.008232
• 摩尔折射率: 50.9668 cm^3
• 极化性: 19.9091 Å^3
• 极化表面积: 38.33 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): 1.657

产品相关信息

• 纯度: 95%