methyl 2-{[cyano(2,6-difluorophenyl)methyl]amino}acetate

• ChemBase编号: 801322
• 分子式: C11H10F2N2O2
• 平均质量: 240.2061064
• 单一同位素质量: 240.07103401
• SMILES: O(C(=O)CNC(c1c(cccc1F)F)C#N)C
• Canonical SMILES: COC(=O)CNC(c1c(F)cccc1F)C#N
• InChI: InChI=1S/C11H10F2N2O2/c1-17-10(16)6-15-9(5-14)11-7(12)3-2-4-8(11)13/h2-4,9,15H,6H2,1H3
• InChIKey: KTXHYCGWGZWHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[cyano(2,6-difluorophenyl)methyl]amino}acetate
• IUPAC传统名: methyl 2-{[cyano(2,6-difluorophenyl)methyl]amino}acetate
• 别名: METHYL ([CYANO(2,6-DIFLUOROPHENYL)METHYL]AMINO)ACETATE

理论计算性质

• Log P: 1.1887643
• 摩尔折射率: 55.4017 cm^3
• 极化性: 21.171759 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.100519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1887618
• LogD (pH = 7.4): 1.1887556

分子性质

产品相关信息

• 纯度: 98%