1-[4-(difluoromethyl)phenyl]-5-methoxypentan-1-one

• ChemBase编号: 166270
• 分子式: C13H16F2O2
• 平均质量: 242.2617464
• 单一同位素质量: 242.11183619
• SMILES: c1cc(ccc1C(=O)CCCCOC)C(F)F
• Canonical SMILES: COCCCCC(=O)c1ccc(cc1)C(F)F
• InChI: InChI=1S/C13H16F2O2/c1-17-9-3-2-4-12(16)10-5-7-11(8-6-10)13(14)15/h5-8,13H,2-4,9H2,1H3
• InChIKey: FWTUJBVMQULWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethyl)phenyl]-5-methoxypentan-1-one
• IUPAC传统名: 1-[4-(difluoromethyl)phenyl]-5-methoxypentan-1-one
• 别名: (4-Methoxybutyl)(4-difluoromethylphenyl)methanone; Desfluoro EP Impurity D 5-Methoxy-1-[4-(difluoromethyl)phenyl]-1-pentanone; Desfluoro Fluvoxketone

登记号

• PubChem SID: 162260403
• PubChem CID: 71315663

理论计算性质

• Acid pKa: 16.804338
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7161024
• LogD (pH = 7.4): 2.7161024
• Log P: 2.7161024
• 摩尔折射率: 62.0536 cm^3
• 极化性: 23.405865 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate

详细说明

Toronto Research Chemicals - D289925

Desfluoro Fluvoxamine intermediate.