2,2,2-trifluoroethyl N-(2,6-dibromo-4-methylphenyl)carbamate

• ChemBase编号: 281068
• 分子式: C10H8Br2F3NO2
• 平均质量: 390.9792296
• 单一同位素质量: 388.88738716
• SMILES: c1(NC(=O)OCC(F)(F)F)c(cc(cc1Br)C)Br
• Canonical SMILES: O=C(Nc1c(Br)cc(cc1Br)C)OCC(F)(F)F
• InChI: InChI=1S/C10H8Br2F3NO2/c1-5-2-6(11)8(7(12)3-5)16-9(17)18-4-10(13,14)15/h2-3H,4H2,1H3,(H,16,17)
• InChIKey: CCOQBRSUIKMOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2,6-dibromo-4-methylphenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2,6-dibromo-4-methylphenyl)carbamate
• 别名: 2,2,2-trifluoroethyl 2,6-dibromo-4-methylphenylcarbamate

登记号

• MDL号: MFCD11099811
• PubChem SID: 180666599
• PubChem CID: 39871451

理论计算性质

• Acid pKa: 12.10797
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8362703
• LogD (pH = 7.4): 4.836262
• Log P: 4.8362703
• 摩尔折射率: 68.2815 cm^3
• 极化性: 25.306324 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): 3.792

产品相关信息

• 纯度: 95%