5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol

• ChemBase编号: 282134
• 分子式: C7H10F3NO
• 平均质量: 181.1556096
• 单一同位素质量: 181.07144861
• SMILES: C1(C(F)(F)F)(C2CNC(C1)C2)O
• Canonical SMILES: OC1(CC2CC1CN2)C(F)(F)F
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)6(12)2-5-1-4(6)3-11-5/h4-5,11-12H,1-3H2
• InChIKey: YBZLZXFQVWKHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol
• IUPAC传统名: 5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol
• 别名: 5-(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-5-ol

登记号

• MDL号: MFCD19442741
• PubChem SID: 180667665
• PubChem CID: 50990615

理论计算性质

• Acid pKa: 11.264145
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.166038
• LogD (pH = 7.4): -2.8351276
• Log P: -0.40538847
• 摩尔折射率: 36.1124 cm^3
• 极化性: 13.840288 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.192

产品相关信息

• 纯度: 95%