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

• ChemBase ID: 98254
• Molecular Formular: C6H8ClF6NO2
• Molecular Mass: 275.5766392
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.273906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3924939
• LogD (pH = 7.4): 0.91182226
• Log P: 1.0357134
• Molar Refractivity: 35.9754 cm^3
• Polarizability: 13.789736 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true