4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)pentanoic acid

• ChemBase ID: 243772
• Molecular Formular: C9H9F5N2O3
• Molecular Mass: 288.171376
• Monoisotopic Mass: 288.05333326
• SMILES: C(C(C(F)(F)F)(F)F)(c1n(ccn1)C)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C9H9F5N2O3/c1-16-3-2-15-6(16)7(19,4-5(17)18)8(10,11)9(12,13)14/h2-3,19H,4H2,1H3,(H,17,18)
• InChIKey: LYLHVGATUWGQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)pentanoic acid
• IUPAC Traditional name: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methylimidazol-2-yl)pentanoic acid
• Synonyms: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)pentanoic acid

Database IDs

• MDL Number: MFCD22578747
• PubChem SID: 164299682
• PubChem CID: 71757343

CALCULATED PROPERTIES

• Acid pKa: 3.562043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46181273
• LogD (pH = 7.4): -1.9300759
• Log P: -0.27837104
• Molar Refractivity: 50.6645 cm^3
• Polarizability: 18.957474 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%