2-amino-3,3,3-trifluoropropanoic acid

• ChemBase ID: 8120
• Molecular Formular: C3H4F3NO2
• Molecular Mass: 143.0645696
• Monoisotopic Mass: 143.01941303
• SMILES: OC(=O)C(N)C(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)
• InChIKey: HMJQKIDUCWWIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: trifluoroalanine
• Synonyms: 3,3,3-Trifluoro-DL-alanine

Database IDs

• CAS Number: 17463-43-3
• MDL Number: MFCD00004263
• PubChem SID: 160971427
• PubChem CID: 2734920

CALCULATED PROPERTIES

• Acid pKa: 1.0226965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4609828
• LogD (pH = 7.4): -3.4492784
• Log P: -1.6682074
• Molar Refractivity: 21.1988 cm^3
• Polarizability: 8.302105 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%