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

• ChemBase编号: 121098
• 分子式: C10H8Cl2F3N3O
• 平均质量: 314.0912296
• 单一同位素质量: 312.99965191
• SMILES: c1(nc(on1)CN)c1cc(C(F)(F)F)ccc1Cl.Cl
• Canonical SMILES: NCc1onc(n1)c1cc(ccc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C10H7ClF3N3O.ClH/c11-7-2-1-5(10(12,13)14)3-6(7)9-16-8(4-15)18-17-9;/h1-3H,4,15H2;1H
• InChIKey: JCLCLGVLZLYKNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215451
• PubChem CID: 71308053

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2807168
• LogD (pH = 7.4): 2.710529
• Log P: 2.889998
• 摩尔折射率: 70.6641 cm^3
• 极化性: 22.278675 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl