methyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate hydrochloride

• ChemBase编号: 98254
• 分子式: C6H8ClF6NO2
• 平均质量: 275.5766392
• 单一同位素质量: 275.0147755
• SMILES: O=C(OC)C(C(C(F)(F)F)C(F)(F)F)N.Cl
• Canonical SMILES: COC(=O)C(C(C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C6H7F6NO2.ClH/c1-15-4(14)2(13)3(5(7,8)9)6(10,11)12;/h2-3H,13H2,1H3;1H
• InChIKey: VPDJDWCROPWRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate hydrochloride
• IUPAC传统名: methyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate hydrochloride
• 别名: Methyl 2-amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoate hydrochloride; 4,4,4,4',4',4'-Hexafluorovaline methyl ester hydrochloride

登记号

• MDL号: MFCD08532473
• PubChem SID: 162084704
• PubChem CID: 44717551

理论计算性质

• Acid pKa: 14.273906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3924939
• LogD (pH = 7.4): 0.91182226
• Log P: 1.0357134
• 摩尔折射率: 35.9754 cm^3
• 极化性: 13.789736 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true