ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate

• ChemBase编号: 95667
• 分子式: C11H10F3NO3
• 平均质量: 261.1972096
• 单一同位素质量: 261.06127785
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c1-2-18-10(17)9(16)15-8-5-3-4-7(6-8)11(12,13)14/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: UKPJCBWVGQNZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate
• IUPAC传统名: ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate
• 别名: ethyl 2-oxo-2-[3-(trifluoromethyl)anilino]acetate

登记号

• MDL号: MFCD00111794
• PubChem SID: 162082316
• PubChem CID: 1805242

理论计算性质

• 极化性: 20.996904 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.623125
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.784431
• LogD (pH = 7.4): 2.7841873
• Log P: 2.784434
• 摩尔折射率: 58.2073 cm^3