2-(3,3,3-trifluoropropanamido)propanoic acid

• ChemBase ID: 259895
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: C(CC(=O)NC(C(=O)O)C)(F)(F)F
• Canonical SMILES: CC(C(=O)O)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C6H8F3NO3/c1-3(5(12)13)10-4(11)2-6(7,8)9/h3H,2H2,1H3,(H,10,11)(H,12,13)
• InChIKey: QMMJDJSJEGCIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,3-trifluoropropanamido)propanoic acid
• IUPAC Traditional name: 2-(3,3,3-trifluoropropanamido)propanoic acid
• Synonyms: 2-(3,3,3-trifluoropropanamido)propanoic acid

Database IDs

• MDL Number: MFCD09046286
• PubChem SID: 164315805
• PubChem CID: 16773919

CALCULATED PROPERTIES

• Acid pKa: 3.3851173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7963848
• LogD (pH = 7.4): -3.0987158
• Log P: 0.30509824
• Molar Refractivity: 35.5005 cm^3
• Polarizability: 13.417468 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%