2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate

• ChemBase编号: 281070
• 分子式: C9H5F6NO2
• 平均质量: 273.1319192
• 单一同位素质量: 273.02244773
• SMILES: c1(c(c(ccc1NC(=O)OCC(F)(F)F)F)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)OCC(F)(F)F
• InChI: InChI=1S/C9H5F6NO2/c10-4-1-2-5(7(12)6(4)11)16-8(17)18-3-9(13,14)15/h1-2H,3H2,(H,16,17)
• InChIKey: IRELMEOWQOTGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 2,3,4-trifluorophenylcarbamate

登记号

• MDL号: MFCD11099813
• PubChem SID: 180666601
• PubChem CID: 39871456

理论计算性质

• Acid pKa: 11.894698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2134492
• LogD (pH = 7.4): 3.2134361
• Log P: 3.2134495
• 摩尔折射率: 48.6439 cm^3
• 极化性: 17.09853 Å^3
• 极化表面积: 38.33 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): 2.552

产品相关信息

• 纯度: 95%