2-{2-[(dimethylcarbamoyl)methoxy]phenyl}-2,2-difluoroacetic acid

• ChemBase编号: 245687
• 分子式: C12H13F2NO4
• 平均质量: 273.2327264
• 单一同位素质量: 273.08126434
• SMILES: C(c1c(OCC(=O)N(C)C)cccc1)(C(=O)O)(F)F
• Canonical SMILES: O=C(N(C)C)COc1ccccc1C(C(=O)O)(F)F
• InChI: InChI=1S/C12H13F2NO4/c1-15(2)10(16)7-19-9-6-4-3-5-8(9)12(13,14)11(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: VZLVQFXGPOEBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylcarbamoyl)methoxy]phenyl}-2,2-difluoroacetic acid
• IUPAC传统名: {2-[(dimethylcarbamoyl)methoxy]phenyl}difluoroacetic acid
• 别名: 2-{2-[(dimethylcarbamoyl)methoxy]phenyl}-2,2-difluoroacetic acid

登记号

• PubChem SID: 164301597
• PubChem CID: 71757768

理论计算性质

• Acid pKa: 2.9879363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1338342
• LogD (pH = 7.4): -2.1362824
• Log P: 1.3397241
• 摩尔折射率: 61.6478 cm^3
• 极化性: 23.454388 Å^3
• 极化表面积: 66.84 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): 1.22

产品相关信息

• 纯度: 95%