2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid hydrochloride

• ChemBase编号: 98253
• 分子式: C5H6ClF6NO2
• 平均质量: 261.5500592
• 单一同位素质量: 260.99912544
• SMILES: NC(C(C(F)(F)F)C(F)(F)F)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C5H5F6NO2.ClH/c6-4(7,8)2(5(9,10)11)1(12)3(13)14;/h1-2H,12H2,(H,13,14);1H
• InChIKey: ADFFMMBWQCMQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid hydrochloride
• IUPAC传统名: 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid hydrochloride
• 别名: 2-Amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoic acid hydrochloride; 4,4,4,4',4',4'-Hexafluorovaline hydrochloride

登记号

• MDL号: MFCD08532472
• PubChem SID: 162084703
• PubChem CID: 44717550

理论计算性质

• Acid pKa: 0.74339753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5514526
• LogD (pH = 7.4): -1.5603529
• Log P: -1.5513872
• 摩尔折射率: 31.2063 cm^3
• 极化性: 11.930862 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true