2,2,2-trifluoroethyl N-[2-methyl-6-(propan-2-yl)phenyl]carbamate

• ChemBase编号: 281096
• 分子式: C13H16F3NO2
• 平均质量: 275.2668496
• 单一同位素质量: 275.11331342
• SMILES: c1(NC(=O)OCC(F)(F)F)c(C(C)C)cccc1C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)OCC(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-8(2)10-6-4-5-9(3)11(10)17-12(18)19-7-13(14,15)16/h4-6,8H,7H2,1-3H3,(H,17,18)
• InChIKey: YMCMMNNWMOBQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[2-methyl-6-(propan-2-yl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-isopropyl-6-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 2-isopropyl-6-methylphenylcarbamate

登记号

• MDL号: MFCD11099844
• PubChem SID: 180666627
• PubChem CID: 39871516

理论计算性质

• Acid pKa: 13.11851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.543774
• LogD (pH = 7.4): 4.543773
• Log P: 4.543774
• 摩尔折射率: 67.2267 cm^3
• 极化性: 24.28446 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): 2.96

产品相关信息

• 纯度: 95%