2,2,2-trifluoroethyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate

• ChemBase编号: 284661
• 分子式: C8H7F3N2O3
• 平均质量: 236.1479896
• 单一同位素质量: 236.04087675
• SMILES: c1(c(=O)[nH]ccc1)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc[nH]c1=O)OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7(15)13-5-2-1-3-12-6(5)14/h1-3H,4H2,(H,12,14)(H,13,15)
• InChIKey: SUZCGFIORAKQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-oxo-1H-pyridin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate

登记号

• MDL号: MFCD20731121
• PubChem SID: 180670192
• PubChem CID: 56828037

理论计算性质

• Acid pKa: 10.567265
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.52608734
• LogD (pH = 7.4): 0.52582896
• Log P: 0.5260906
• 摩尔折射率: 48.1877 cm^3
• 极化性: 17.1272 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.065

产品相关信息

• 纯度: 95%