tert-butyl N-[(4-cyano-2-fluorophenyl)methyl]carbamate

• ChemBase编号: 802900
• 分子式: C13H15FN2O2
• 平均质量: 250.2688032
• 单一同位素质量: 250.11175595
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cc(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15FN2O2/c1-13(2,3)18-12(17)16-8-10-5-4-9(7-15)6-11(10)14/h4-6H,8H2,1-3H3,(H,16,17)
• InChIKey: JDVJCRATZRUZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-cyano-2-fluorophenyl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-cyano-2-fluorophenyl)methyl]carbamate
• 别名: TERT-BUTYL 4-CYANO-2-FLUOROBENZYLCARBAMATE

理论计算性质

• Acid pKa: 12.5004225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5899098
• LogD (pH = 7.4): 2.5899067
• Log P: 2.5899098
• 摩尔折射率: 65.3424 cm^3
• 极化性: 24.80997 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%