2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride

• ChemBase编号: 274534
• 分子式: C13H17ClF3NO2
• 平均质量: 311.7277896
• 单一同位素质量: 311.08999113
• SMILES: C(c1cc(C(C(=O)O)N(CC)CC)ccc1)(F)(F)F.Cl
• Canonical SMILES: CCN(C(c1cccc(c1)C(F)(F)F)C(=O)O)CC.Cl
• InChI: InChI=1S/C13H16F3NO2.ClH/c1-3-17(4-2)11(12(18)19)9-6-5-7-10(8-9)13(14,15)16;/h5-8,11H,3-4H2,1-2H3,(H,18,19);1H
• InChIKey: CPGPSSRFDVUWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride
• IUPAC传统名: (diethylamino)[3-(trifluoromethyl)phenyl]acetic acid hydrochloride
• 别名: 2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride

登记号

• MDL号: MFCD18838865
• PubChem SID: 164330444
• PubChem CID: 54593227

理论计算性质

• Acid pKa: 1.3774422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46567518
• LogD (pH = 7.4): 0.46398398
• Log P: 0.4656463
• 摩尔折射率: 65.9015 cm^3
• 极化性: 24.54026 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 201 - 203°C
• 疏水性(logP): 1.368

产品相关信息

• 纯度: 95%