methyl({2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl})amine

• ChemBase编号: 309798
• 分子式: C6H8F3N3O
• 平均质量: 195.1424296
• 单一同位素质量: 195.06194655
• SMILES: c1(nc(no1)CCNC)C(F)(F)F
• Canonical SMILES: CNCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C6H8F3N3O/c1-10-3-2-4-11-5(13-12-4)6(7,8)9/h10H,2-3H2,1H3
• InChIKey: HIECRMAAQJYIIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07558904

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9989645
• LogD (pH = 7.4): -0.7079237
• Log P: 1.2515368
• 摩尔折射率: 39.5831 cm^3
• 极化性: 13.954367 Å^3
• 极化表面积: 50.95 Å^2