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

• ChemBase编号: 803123
• 分子式: C10H9F3N4
• 平均质量: 242.2004696
• 单一同位素质量: 242.07793097
• SMILES: C(N)c1nnn(c1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1nnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)7-2-1-3-9(4-7)17-6-8(5-14)15-16-17/h1-4,6H,5,14H2
• InChIKey: PVKCDYZIHVKASK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7807286
• LogD (pH = 7.4): 0.8907655
• Log P: 1.7632773
• 摩尔折射率: 56.7016 cm^3
• 极化性: 21.001669 Å^3
• 极化表面积: 56.73 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%