ethyl 1-methyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate

• ChemBase编号: 803101
• 分子式: C9H10F3NO2
• 平均质量: 221.1764096
• 单一同位素质量: 221.06636323
• SMILES: n1(c(cc(c1)C(F)(F)F)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(cn1C)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO2/c1-3-15-8(14)7-4-6(5-13(7)2)9(10,11)12/h4-5H,3H2,1-2H3
• InChIKey: NEJCJPHEKFJLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 1-methyl-4-(trifluoromethyl)pyrrole-2-carboxylate
• 别名: ETHYL 1-METHYL-4-(TRIFLUOROMETHYL)-1H-PYRROLE-2-CARBOXYLATE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4349406
• LogD (pH = 7.4): 2.4349406
• Log P: 2.4349406
• 摩尔折射率: 48.3386 cm^3
• 极化性: 17.408848 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%