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

• ChemBase ID: 99816
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: OC(=O)C(C(C(F)(F)F)C)N
• Canonical SMILES: OC(=O)C(C(C(F)(F)F)C)N
• InChI: InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)
• InChIKey: BAOLXXJPOPIBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-amino-4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: 4,4,4-Trifluoro-DL-valine 97%

Database IDs

• CAS Number: 16063-79-9
• MDL Number: MFCD00021721
• PubChem SID: 162086063
• PubChem CID: 259831

CALCULATED PROPERTIES

• Acid pKa: 1.6178358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9297678
• LogD (pH = 7.4): -1.934385
• Log P: -1.929826
• Molar Refractivity: 30.2738 cm^3
• Polarizability: 11.735695 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248°C

Safety Information

• Storage Warning: Toxic/Irritant