2-amino-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid

• ChemBase ID: 100250
• Molecular Formular: C5H8F3NO3
• Molecular Mass: 187.1171296
• Monoisotopic Mass: 187.04562778
• SMILES: O=C(O)C(N)C(C)(C(F)(F)F)O
• Canonical SMILES: NC(C(C(F)(F)F)(O)C)C(=O)O
• InChI: InChI=1S/C5H8F3NO3/c1-4(12,5(6,7)8)2(9)3(10)11/h2,12H,9H2,1H3,(H,10,11)
• InChIKey: RSCUBJJIMXDWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
• IUPAC Traditional name: 2-amino-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
• Synonyms: 3-Hydroxy-4,4,4-trifluoro-DL-valine

Database IDs

• MDL Number: MFCD07368768
• PubChem SID: 162086519
• PubChem CID: 2782814

CALCULATED PROPERTIES

• Acid pKa: 1.539105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5926485
• LogD (pH = 7.4): -2.6106427
• Log P: -2.592573
• Molar Refractivity: 31.7995 cm^3
• Polarizability: 12.49726 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant