2,2,2-trifluoroethyl N-(2-methoxy-5-methylphenyl)carbamate

• ChemBase编号: 281037
• 分子式: C11H12F3NO3
• 平均质量: 263.2130896
• 单一同位素质量: 263.07692791
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)OCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H12F3NO3/c1-7-3-4-9(17-2)8(5-7)15-10(16)18-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: PKKPVQOGJSJTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2-methoxy-5-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2-methoxy-5-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 2-methoxy-5-methylphenylcarbamate

登记号

• MDL号: MFCD11099780
• PubChem SID: 180666568
• PubChem CID: 39871395

理论计算性质

• Acid pKa: 12.260053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1410935
• LogD (pH = 7.4): 3.141088
• Log P: 3.1410937
• 摩尔折射率: 59.4991 cm^3
• 极化性: 21.517103 Å^3
• 极化表面积: 47.56 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): 2.95

产品相关信息

• 纯度: 95%