3-(1-benzyl-1H-imidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 263425
• Molecular Formular: C14H13F3N2O3
• Molecular Mass: 314.2598296
• Monoisotopic Mass: 314.08782695
• SMILES: C(c1n(ccn1)Cc1ccccc1)(C(F)(F)F)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1nccn1Cc1ccccc1)O
• InChI: InChI=1S/C14H13F3N2O3/c15-14(16,17)13(22,8-11(20)21)12-18-6-7-19(12)9-10-4-2-1-3-5-10/h1-7,22H,8-9H2,(H,20,21)
• InChIKey: OPHSJZHBGVPCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD13196077
• PubChem SID: 164319335
• PubChem CID: 45792332

CALCULATED PROPERTIES

• Acid pKa: 4.1311784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7489647
• LogD (pH = 7.4): -0.80481076
• Log P: 0.9541554
• Molar Refractivity: 70.6091 cm^3
• Polarizability: 26.457666 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%