4,4,4-trifluoro-3-hydroxy-3-(1H-imidazol-2-yl)butanoic acid

• ChemBase ID: 263427
• Molecular Formular: C7H7F3N2O3
• Molecular Mass: 224.1372896
• Monoisotopic Mass: 224.04087675
• SMILES: C(C(F)(F)F)(c1ncc[nH]1)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1ncc[nH]1)O
• InChI: InChI=1S/C7H7F3N2O3/c8-7(9,10)6(15,3-4(13)14)5-11-1-2-12-5/h1-2,15H,3H2,(H,11,12)(H,13,14)
• InChIKey: DOSITXNCMGQCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-(1H-imidazol-2-yl)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-(1H-imidazol-2-yl)butanoic acid
• Synonyms: 4,4,4-trifluoro-3-hydroxy-3-(1H-imidazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD13196079
• PubChem SID: 164319337
• PubChem CID: 45792334

CALCULATED PROPERTIES

• Acid pKa: 3.606443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3528801
• LogD (pH = 7.4): -2.7978773
• Log P: -1.1906313
• Molar Refractivity: 41.0998 cm^3
• Polarizability: 15.5245905 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.425

Product Information

• Purity: 95%