methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride

• ChemBase编号: 98272
• 分子式: C5H9ClF3NO2
• 平均质量: 207.5786696
• 单一同位素质量: 207.02739087
• SMILES: NC(CC(F)(F)F)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C(CC(F)(F)F)N.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c1-11-4(10)3(9)2-5(6,7)8;/h3H,2,9H2,1H3;1H
• InChIKey: LGGNXCVKSJMQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
• IUPAC传统名: methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
• 别名: Methyl 2-amino-4,4,4-trifluorobutanoate hydrochloride; 4,4,4-Trifluoro-alpha-homoalanine methyl ester hydrochloride

登记号

• MDL号: MFCD08532483
• PubChem SID: 162084722
• PubChem CID: 44717559

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4585603
• LogD (pH = 7.4): -0.015310162
• Log P: 0.17177024
• 摩尔折射率: 30.4197 cm^3
• 极化性: 11.941014 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true