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

• ChemBase编号: 123649
• 分子式: C10H8F3N3O
• 平均质量: 243.1852296
• 单一同位素质量: 243.06194655
• SMILES: n1c(noc1CN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-6(2-4-7)9-15-8(5-14)17-16-9/h1-4H,5,14H2
• InChIKey: LTGZXHICGSIMHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218002
• PubChem CID: 42808919

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7145665
• LogD (pH = 7.4): 2.145642
• Log P: 2.32581
• 摩尔折射率: 65.8593 cm^3
• 极化性: 20.273186 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

• 纯度: 98%