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

• ChemBase编号: 803149
• 分子式: C10H8F3N3O
• 平均质量: 243.1852296
• 单一同位素质量: 243.06194655
• SMILES: C(N)c1onc(n1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O/c11-10(12,13)7-3-1-2-6(4-7)9-15-8(5-14)17-16-9/h1-4H,5,14H2
• InChIKey: IAMKBTSZYJGPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7146712
• LogD (pH = 7.4): 2.1456795
• Log P: 2.32581
• 摩尔折射率: 65.8593 cm^3
• 极化性: 20.274103 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%