(2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid hydrochloride

• ChemBase编号: 98264
• 分子式: C6H8ClF6NO2
• 平均质量: 275.5766392
• 单一同位素质量: 275.0147755
• SMILES: N[C@H](CC(C(F)(F)F)C(F)(F)F)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H](CC(C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C6H7F6NO2.ClH/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15;/h2-3H,1,13H2,(H,14,15);1H/t2-;/m1./s1
• InChIKey: QPUTYNRQCLMYHP-HSHFZTNMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid hydrochloride
• IUPAC传统名: (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid hydrochloride
• 别名: (S)-2-Amino-4-(trifluoromethyl)-5,5,5-trifluoropentanoic acid hydrochloride; (S)-5,5,5,5',5',5'-Hexafluoroleucine hydrochloride

登记号

• MDL号: MFCD08532478
• PubChem SID: 162084714
• PubChem CID: 71299636

理论计算性质

• Acid pKa: 0.9440886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2771099
• LogD (pH = 7.4): -1.2802259
• Log P: -1.2771035
• 摩尔折射率: 35.9613 cm^3
• 极化性: 13.600516 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true