6-chloro-N-(3-chloro-4-fluorophenyl)hexanamide

• ChemBase编号: 95644
• 分子式: C12H14Cl2FNO
• 平均质量: 278.1500632
• 单一同位素质量: 277.04364765
• SMILES: N(c1ccc(c(c1)Cl)F)C(=O)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H14Cl2FNO/c13-7-3-1-2-4-12(17)16-9-5-6-11(15)10(14)8-9/h5-6,8H,1-4,7H2,(H,16,17)
• InChIKey: UZJAGUROQHZJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(3-chloro-4-fluorophenyl)hexanamide
• IUPAC传统名: 6-chloro-N-(3-chloro-4-fluorophenyl)hexanamide
• 别名: N1-(3-chloro-4-fluorophenyl)-6-chlorohexanamide

登记号

• MDL号: MFCD00120845
• PubChem SID: 162082293
• PubChem CID: 2780168

理论计算性质

• Acid pKa: 14.134927
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.909858
• LogD (pH = 7.4): 3.9098577
• Log P: 3.909858
• 摩尔折射率: 69.3518 cm^3
• 极化性: 26.051012 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true