2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethan-1-amine

• ChemBase编号: 309017
• 分子式: C5H6F3N3O
• 平均质量: 181.1158496
• 单一同位素质量: 181.04629649
• SMILES: c1(nc(no1)CCN)C(F)(F)F
• Canonical SMILES: NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3O/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2
• InChIKey: BZYISIFGPPISQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethan-1-amine
• IUPAC传统名: 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
• 别名: 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine

登记号

• MDL号: MFCD20502398

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2350774
• LogD (pH = 7.4): -0.94747955
• Log P: 0.8596359
• 摩尔折射率: 34.8085 cm^3
• 极化性: 12.2067795 Å^3
• 极化表面积: 64.94 Å^2