2-(4-fluorophenyl)-2-hydroxy-4,4-dimethylmorpholin-4-ium bromide

• ChemBase编号: 96033
• 分子式: C12H17BrFNO2
• 平均质量: 306.1712832
• 单一同位素质量: 305.04266901
• SMILES: [N+]1(CC(c2ccc(cc2)F)(OCC1)O)(C)C.[Br-]
• Canonical SMILES: OC1(OCC[N+](C1)(C)C)c1ccc(cc1)F.[Br-]
• InChI: InChI=1S/C12H17FNO2.BrH/c1-14(2)7-8-16-12(15,9-14)10-3-5-11(13)6-4-10;/h3-6,15H,7-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: WSHAAWFOAAKRNQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-4,4-dimethylmorpholin-4-ium bromide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-4,4-dimethylmorpholin-4-ium bromide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-4,4-dimethyl-1,4-oxazinan-4-ium bromide

登记号

• MDL号: MFCD00206952
• PubChem SID: 162082682
• PubChem CID: 2780867

理论计算性质

• Acid pKa: 9.638287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.45281
• LogD (pH = 7.4): -2.4084456
• Log P: -2.4534094
• 摩尔折射率: 70.9427 cm^3
• 极化性: 23.09791 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true