{2-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}methanamine

• ChemBase编号: 803427
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: C(N)c1[nH]c(nc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1cnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)8-3-1-2-7(4-8)10-16-6-9(5-15)17-10/h1-4,6H,5,15H2,(H,16,17)
• InChIKey: XEJZPTNBQDEJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 11.879608
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1983242
• LogD (pH = 7.4): 0.4482493
• Log P: 1.8031641
• 摩尔折射率: 68.439 cm^3
• 极化性: 21.805817 Å^3
• 极化表面积: 54.7 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%