2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid hydrochloride

• ChemBase ID: 98253
• Molecular Formular: C5H6ClF6NO2
• Molecular Mass: 261.5500592
• Monoisotopic Mass: 260.99912544
• SMILES: NC(C(C(F)(F)F)C(F)(F)F)C(=O)O.Cl
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C5H5F6NO2.ClH/c6-4(7,8)2(5(9,10)11)1(12)3(13)14;/h1-2H,12H2,(H,13,14);1H
• InChIKey: ADFFMMBWQCMQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid hydrochloride
• Synonyms: 2-Amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoic acid hydrochloride; 4,4,4,4',4',4'-Hexafluorovaline hydrochloride

Database IDs

• MDL Number: MFCD08532472
• PubChem SID: 162084703
• PubChem CID: 44717550

CALCULATED PROPERTIES

• Acid pKa: 0.74339753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5514526
• LogD (pH = 7.4): -1.5603529
• Log P: -1.5513872
• Molar Refractivity: 31.2063 cm^3
• Polarizability: 11.930862 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true