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

• ChemBase编号: 273634
• 分子式: C11H11ClF3N3O2
• 平均质量: 309.6721496
• 单一同位素质量: 309.04918895
• SMILES: c1(nc(on1)C)C(c1c(OC(F)(F)F)cccc1)N.Cl
• Canonical SMILES: Cc1onc(n1)C(c1ccccc1OC(F)(F)F)N.Cl
• InChI: InChI=1S/C11H10F3N3O2.ClH/c1-6-16-10(17-19-6)9(15)7-4-2-3-5-8(7)18-11(12,13)14;/h2-5,9H,15H2,1H3;1H
• InChIKey: XXHAMDXAVCGBAP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18785526
• PubChem SID: 164329544
• PubChem CID: 54592887

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9959811
• LogD (pH = 7.4): 3.0251808
• Log P: 3.0829103
• 摩尔折射率: 56.5271 cm^3
• 极化性: 22.177687 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

理化性质

• 熔点: 180 - 182°C
• 疏水性(logP): 1.091

产品相关信息

• 纯度: 95%