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

• ChemBase编号: 60392
• 分子式: C5H6F3N3O
• 平均质量: 181.1158496
• 单一同位素质量: 181.04629649
• SMILES: c1(nc(on1)CNC)C(F)(F)F
• Canonical SMILES: CNCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3O/c1-9-2-3-10-4(11-12-3)5(6,7)8/h9H,2H2,1H3
• InChIKey: ZQTUIJDDWMATEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19103368
• PubChem SID: 162026133
• PubChem CID: 56760730

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4410181
• LogD (pH = 7.4): 0.9170419
• Log P: 1.0607564
• 摩尔折射率: 34.8837 cm^3
• 极化性: 12.269004 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false