2-(trifluoromethyl)-1H-imidazole-5-carbaldehyde

• ChemBase编号: 803085
• 分子式: C5H3F3N2O
• 平均质量: 164.0853296
• 单一同位素质量: 164.01974739
• SMILES: [nH]1c(ncc1C=O)C(F)(F)F
• Canonical SMILES: O=Cc1cnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-1-3(2-11)10-4/h1-2H,(H,9,10)
• InChIKey: AYFRYBPCFVPYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 2-(trifluoromethyl)-3H-imidazole-4-carbaldehyde
• 别名: 2-(TRIFLUOROMETHYL)-1H-IMIDAZOLE-5-CARBALDEHYDE

理论计算性质

• Acid pKa: 6.8951693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7272743
• LogD (pH = 7.4): 0.26323655
• Log P: 0.7426726
• 摩尔折射率: 30.9252 cm^3
• 极化性: 10.657366 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%