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

• ChemBase编号: 307255
• 分子式: C4H4F3N3O
• 平均质量: 167.0892696
• 单一同位素质量: 167.03064642
• SMILES: c1(nc(no1)CN)C(F)(F)F
• Canonical SMILES: NCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3O/c5-4(6,7)3-9-2(1-8)10-11-3/h1,8H2
• InChIKey: WMAOXYRYNOOQMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21364384

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2453005
• LogD (pH = 7.4): 0.35221335
• Log P: 0.66885555
• 摩尔折射率: 30.1091 cm^3
• 极化性: 10.5385685 Å^3
• 极化表面积: 64.94 Å^2