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

• ChemBase编号: 244648
• 分子式: C5H7ClF3N3O
• 平均质量: 217.5767896
• 单一同位素质量: 217.0229742
• SMILES: c1(nc(on1)CNC)C(F)(F)F.Cl
• Canonical SMILES: CNCc1onc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C5H6F3N3O.ClH/c1-9-2-3-10-4(11-12-3)5(6,7)8;/h9H,2H2,1H3;1H
• InChIKey: LNGWQKNILQJHNQ-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 hydrochloride
• IUPAC传统名: methyl({[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride
• 别名: methyl({[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride

登记号

• MDL号: MFCD22741224
• PubChem SID: 164300558
• PubChem CID: 71757557

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

理化性质

• 疏水性(logP): -0.22

产品相关信息

• 纯度: 95%