{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride

• ChemBase编号: 121099
• 分子式: C10H9ClF3N3O2
• 平均质量: 295.6455696
• 单一同位素质量: 295.03353888
• SMILES: n1c(noc1CN)c1ccc(OC(F)(F)F)cc1.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C10H8F3N3O2.ClH/c11-10(12,13)17-7-3-1-6(2-4-7)9-15-8(5-14)18-16-9;/h1-4H,5,14H2;1H
• InChIKey: RICLMKLJTGGVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• IUPAC传统名: {3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• 别名: (3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

登记号

• PubChem SID: 162215452
• PubChem CID: 71308054

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4142959
• LogD (pH = 7.4): 2.845473
• Log P: 3.0256972
• 摩尔折射率: 62.9559 cm^3
• 极化性: 21.056572 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl