4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

• ChemBase编号: 281940
• 分子式: C10H13F3O2
• 平均质量: 222.2042296
• 单一同位素质量: 222.08676432
• SMILES: C(C12CCC(C(=O)O)(CC1)CC2)(F)(F)F
• Canonical SMILES: OC(=O)C12CCC(CC1)(CC2)C(F)(F)F
• InChI: InChI=1S/C10H13F3O2/c11-10(12,13)9-4-1-8(2-5-9,3-6-9)7(14)15/h1-6H2,(H,14,15)
• InChIKey: YQTHRFIEKUQOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
• IUPAC传统名: 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
• 别名: 4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

登记号

• MDL号: MFCD16547762
• PubChem SID: 180667471
• PubChem CID: 47003599

理论计算性质

• LogD (pH = 7.4): -0.10864554
• Log P: 2.9339383
• 摩尔折射率: 46.5009 cm^3
• 极化性: 17.726667 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
• Acid pKa: 4.186519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6024861

分子性质

理化性质

• 疏水性(logP): 1.944

产品相关信息

• 纯度: 95%