2,2,2-trifluoro-N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide

• ChemBase编号: 174404
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: c1cncc(c1)C(CCCN(C(=O)C(F)(F)F)C)O
• Canonical SMILES: CN(C(=O)C(F)(F)F)CCCC(c1cccnc1)O
• InChI: InChI=1S/C12H15F3N2O2/c1-17(11(19)12(13,14)15)7-3-5-10(18)9-4-2-6-16-8-9/h2,4,6,8,10,18H,3,5,7H2,1H3
• InChIKey: HSJOVDAEWJZFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• IUPAC传统名: 2,2,2-trifluoro-N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylacetamide
• 别名: 4-(N-Methyl-N-trifluoroacetamide)-1-(3-pyridyl)-1-butanol; 4-(N-Methyl-N-trifluoroacetamide)-1-(3-pyridyl)-1-butanol

登记号

• PubChem SID: 164230314
• PubChem CID: 71750631

理论计算性质

• Acid pKa: 14.229046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94578964
• LogD (pH = 7.4): 1.0023962
• Log P: 1.0031806
• 摩尔折射率: 63.1977 cm^3
• 极化性: 23.561293 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil