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

• ChemBase编号: 281026
• 分子式: C11H12F3NO2
• 平均质量: 247.2136896
• 单一同位素质量: 247.08201329
• SMILES: C(COC(=O)Nc1cc(c(cc1)C)C)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)OCC(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c1-7-3-4-9(5-8(7)2)15-10(16)17-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: OJXBGWDPMIESKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099768
• PubChem SID: 180666557
• PubChem CID: 18736398

理论计算性质

• Acid pKa: 13.177626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8121862
• LogD (pH = 7.4): 3.8121858
• Log P: 3.8121862
• 摩尔折射率: 58.0771 cm^3
• 极化性: 20.678133 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): 3.352

产品相关信息

• 纯度: 95%