2,2,2-trifluoroethyl N-(2-ethyl-6-methylphenyl)carbamate

• ChemBase编号: 281055
• 分子式: C12H14F3NO2
• 平均质量: 261.2402696
• 单一同位素质量: 261.09766335
• SMILES: C(=O)(Nc1c(cccc1CC)C)OCC(F)(F)F
• Canonical SMILES: CCc1cccc(c1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C12H14F3NO2/c1-3-9-6-4-5-8(2)10(9)16-11(17)18-7-12(13,14)15/h4-6H,3,7H2,1-2H3,(H,16,17)
• InChIKey: JWUFCAIACIVLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-ethyl-6-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-ethyl-6-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 2-ethyl-6-methylphenylcarbamate

登记号

• MDL号: MFCD11099799
• PubChem SID: 180666586
• PubChem CID: 39871427

理论计算性质

• Acid pKa: 13.14886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.256755
• LogD (pH = 7.4): 4.2567544
• Log P: 4.256755
• 摩尔折射率: 62.6781 cm^3
• 极化性: 22.479435 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.811

产品相关信息

• 纯度: 95%