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

• ChemBase编号: 281141
• 分子式: C12H14F3NO2
• 平均质量: 261.2402696
• 单一同位素质量: 261.09766335
• SMILES: C(=O)(N(c1c(C)cccc1)CC)OCC(F)(F)F
• Canonical SMILES: CCN(c1ccccc1C)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c1-3-16(10-7-5-4-6-9(10)2)11(17)18-8-12(13,14)15/h4-7H,3,8H2,1-2H3
• InChIKey: JFGCSJPWLWACOA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099850
• PubChem SID: 180666672
• PubChem CID: 39871529

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5196388
• LogD (pH = 7.4): 3.519639
• Log P: 3.519639
• 摩尔折射率: 60.9004 cm^3
• 极化性: 22.54795 Å^3
• 极化表面积: 29.54 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): 3.348

产品相关信息

• 纯度: 95%