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

• ChemBase ID: 98255
• Molecular Formular: C9H14ClF6NO2
• Molecular Mass: 317.6563792
• Monoisotopic Mass: 317.06172569
• SMILES: O(C(=O)C(N)C(C(F)(F)F)C(F)(F)F)C(C)(C)C.Cl
• Canonical SMILES: O=C(C(C(C(F)(F)F)C(F)(F)F)N)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H13F6NO2.ClH/c1-7(2,3)18-6(17)4(16)5(8(10,11)12)9(13,14)15;/h4-5H,16H2,1-3H3;1H
• InChIKey: ABXZTCCDWRUJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate hydrochloride
• Synonyms: tert-Butyl 2-amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoate hydrochloride; 4,4,4,4',4',4'-Hexafluorovaline tert-butyl ester hydrochloride

Database IDs

• MDL Number: MFCD08532474
• PubChem SID: 162084705
• PubChem CID: 44717552

CALCULATED PROPERTIES

• Acid pKa: 14.273292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52366984
• LogD (pH = 7.4): 1.8272886
• Log P: 1.9509326
• Molar Refractivity: 49.781 cm^3
• Polarizability: 18.930363 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true