2,2,2-trifluoroethyl N-(3-fluoro-4-methylphenyl)carbamate

• ChemBase编号: 281072
• 分子式: C10H9F4NO2
• 平均质量: 251.1775728
• 单一同位素质量: 251.05694141
• SMILES: C(COC(=O)Nc1cc(c(cc1)C)F)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)OCC(F)(F)F
• InChI: InChI=1S/C10H9F4NO2/c1-6-2-3-7(4-8(6)11)15-9(16)17-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: VPRKTWJSRWMVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(3-fluoro-4-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(3-fluoro-4-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 3-fluoro-4-methylphenylcarbamate

登记号

• MDL号: MFCD11099814
• PubChem SID: 180666603
• PubChem CID: 39871457

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 12.948168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4414668
• LogD (pH = 7.4): 3.4414656
• Log P: 3.4414668
• 摩尔折射率: 53.2523 cm^3
• 极化性: 18.851892 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4

分子性质

理化性质

• 疏水性(logP): 3.256

产品相关信息

• 纯度: 95%