5,5,5-trifluoro-4-hydroxy-4-(1-methyl-1H-imidazol-2-yl)pentan-2-one

• ChemBase ID: 261704
• Molecular Formular: C9H11F3N2O2
• Molecular Mass: 236.1910496
• Monoisotopic Mass: 236.07726226
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CC(=O)C)O
• Canonical SMILES: CC(=O)CC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C9H11F3N2O2/c1-6(15)5-8(16,9(10,11)12)7-13-3-4-14(7)2/h3-4,16H,5H2,1-2H3
• InChIKey: JIGAJAXVPYMJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4-hydroxy-4-(1-methyl-1H-imidazol-2-yl)pentan-2-one
• IUPAC Traditional name: 5,5,5-trifluoro-4-hydroxy-4-(1-methylimidazol-2-yl)pentan-2-one
• Synonyms: 5,5,5-trifluoro-4-hydroxy-4-(1-methyl-1H-imidazol-2-yl)pentan-2-one

Database IDs

• MDL Number: MFCD09310202
• PubChem SID: 164317614
• PubChem CID: 17552724

CALCULATED PROPERTIES

• Acid pKa: 9.493155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43642497
• LogD (pH = 7.4): 0.66186655
• Log P: 0.6719006
• Molar Refractivity: 49.5476 cm^3
• Polarizability: 18.391052 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.223

Product Information

• Purity: 95%