2-amino-5,5,5-trifluoropentanoic acid

• ChemBase ID: 99787
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: OC(=O)C(CCC(F)(F)F)N
• Canonical SMILES: NC(C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)
• InChIKey: KTZZIDWVKLDWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5,5-trifluoropentanoic acid
• IUPAC Traditional name: 2-amino-5,5,5-trifluoropentanoic acid
• Synonyms: 5,5,5-Trifluoronorvaline; 2-Amino-5,5,5-trifluoropentanoic acid 96%

Database IDs

• CAS Number: 23809-57-6
• MDL Number: MFCD00190648
• PubChem SID: 162086035
• PubChem CID: 253377

CALCULATED PROPERTIES

• Acid pKa: 1.6207387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6840365
• LogD (pH = 7.4): -1.6870768
• Log P: -1.6840893
• Molar Refractivity: 30.4056 cm^3
• Polarizability: 11.7356 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-258°C

Safety Information

• Storage Warning: Irritant