2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid

• ChemBase编号: 246071
• 分子式: C13H17F3O2
• 平均质量: 262.2680896
• 单一同位素质量: 262.11806444
• SMILES: C12(C(F)(F)F)CC3(CC(=O)O)CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)C(F)(F)F
• InChI: InChI=1S/C13H17F3O2/c14-13(15,16)12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(17)18/h8-9H,1-7H2,(H,17,18)
• InChIKey: SLUXYLRGKSQUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid
• IUPAC传统名: [3-(trifluoromethyl)adamantan-1-yl]acetic acid
• 别名: 2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid

登记号

• PubChem SID: 164301981
• PubChem CID: 71757874

理论计算性质

• Acid pKa: 4.503809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9402237
• LogD (pH = 7.4): 0.1709863
• Log P: 2.9768848
• 摩尔折射率: 58.3451 cm^3
• 极化性: 22.41919 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 123°C
• 疏水性(logP): 2.877

产品相关信息

• 纯度: 95%