[amino(3-fluoro-4-methylphenyl)methylidene]amino 2-chloroacetate

• ChemBase编号: 96733
• 分子式: C10H10ClFN2O2
• 平均质量: 244.6500032
• 单一同位素质量: 244.04148347
• SMILES: N(=C(\c1cc(c(cc1)C)F)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/c1ccc(c(c1)F)C)\N
• InChI: InChI=1S/C10H10ClFN2O2/c1-6-2-3-7(4-8(6)12)10(13)14-16-9(15)5-11/h2-4H,5H2,1H3,(H2,13,14)
• InChIKey: QYYOBJZMCCIIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(3-fluoro-4-methylphenyl)methylidene]amino 2-chloroacetate
• IUPAC传统名: [amino(3-fluoro-4-methylphenyl)methylidene]amino 2-chloroacetate
• 别名: O1-(2-chloroacetyl)-3-fluoro-4-methyl-1-benzenecarbohydroximamide

登记号

• MDL号: MFCD00278578
• PubChem SID: 162083382
• PubChem CID: 9582372

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.220671
• LogD (pH = 7.4): 2.2268138
• Log P: 2.2268927
• 摩尔折射率: 58.2425 cm^3
• 极化性: 21.877552 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true