3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

• ChemBase编号: 262844
• 分子式: C7H7F3O2
• 平均质量: 180.1244896
• 单一同位素质量: 180.03981412
• SMILES: C12(C(F)(F)F)CC(C1)(C2)C(=O)O
• Canonical SMILES: OC(=O)C12CC(C1)(C2)C(F)(F)F
• InChI: InChI=1S/C7H7F3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)
• InChIKey: CGISBZCYXGUFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
• IUPAC传统名: 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
• 别名: 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

登记号

• MDL号: MFCD20544759
• PubChem SID: 164318754
• PubChem CID: 10631207

理论计算性质

• Acid pKa: 3.6722383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.22539209
• LogD (pH = 7.4): -1.7162133
• Log P: 1.6002322
• 摩尔折射率: 32.6979 cm^3
• 极化性: 12.428389 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.717

产品相关信息

• 纯度: 95%