4-chloro-N-[3-(trifluoromethyl)phenyl]butanamide

• ChemBase编号: 96189
• 分子式: C11H11ClF3NO
• 平均质量: 265.6593496
• 单一同位素质量: 265.04812632
• SMILES: N(c1cccc(c1)C(F)(F)F)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO/c12-6-2-5-10(17)16-9-4-1-3-8(7-9)11(13,14)15/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: CPTXFTGBNKACLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(trifluoromethyl)phenyl]butanamide
• IUPAC传统名: 4-chloro-N-[3-(trifluoromethyl)phenyl]butanamide
• 别名: 4-chloro-N-[3-(trifluoromethyl)phenyl]butanamide

登记号

• MDL号: MFCD01313779
• PubChem SID: 162082838
• PubChem CID: 2781103

理论计算性质

• Acid pKa: 13.93223
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1518223
• LogD (pH = 7.4): 3.1518223
• Log P: 3.1518223
• 摩尔折射率: 61.1023 cm^3
• 极化性: 21.963316 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true