tert-butyl N-{1-[4-(aminomethyl)phenyl]-2,2,2-trifluoroethyl}carbamate

• ChemBase编号: 806927
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: N(C(=O)OC(C)(C)C)C(C(F)(F)F)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-11(14(15,16)17)10-6-4-9(8-18)5-7-10/h4-7,11H,8,18H2,1-3H3,(H,19,20)
• InChIKey: YWKVYZNATQCGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{1-[4-(aminomethyl)phenyl]-2,2,2-trifluoroethyl}carbamate
• IUPAC传统名: tert-butyl N-{1-[4-(aminomethyl)phenyl]-2,2,2-trifluoroethyl}carbamate
• 别名: [1-(4-AMINOMETHYL-PHENYL)-2,2,2-TRIFLUORO-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 886368-90-7

理论计算性质

• Acid pKa: 10.77026
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.25492454
• LogD (pH = 7.4): 0.69368243
• Log P: 2.5403526
• 摩尔折射率: 72.9981 cm^3
• 极化性: 27.765684 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%