(2R)-2-amino-3,3,3-trifluoropropanoic acid

• ChemBase ID: 3441
• Molecular Formular: C3H4F3NO2
• Molecular Mass: 143.0645696
• Monoisotopic Mass: 143.01941303
• SMILES: N[C@H](C(=O)O)C(F)(F)F
• Canonical SMILES: N[C@@H](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)/t1-/m1/s1
• InChIKey: HMJQKIDUCWWIBW-PVQJCKRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: @trifluoroalanine
• Synonyms: Trifluoroalanine

Database IDs

• PubChem SID: 46504500; 160966880
• PubChem CID: 87122

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.0
• LOG S: -0.91
• Solubility (Water): 1.76e+01 g/l

DETAILS

DrugBank - DB03794

Drug information: experimental