[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methanol

• ChemBase ID: 269165
• Molecular Formular: C6H7F3N2O
• Molecular Mass: 180.1277896
• Monoisotopic Mass: 180.05104751
• SMILES: n1(c(ncc1)CO)CC(F)(F)F
• Canonical SMILES: OCc1nccn1CC(F)(F)F
• InChI: InChI=1S/C6H7F3N2O/c7-6(8,9)4-11-2-1-10-5(11)3-12/h1-2,12H,3-4H2
• InChIKey: WPMIPIPCGHAJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methanol
• IUPAC Traditional name: [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methanol
• Synonyms: [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methanol

Database IDs

• MDL Number: MFCD16817512
• PubChem SID: 164325075
• PubChem CID: 22938562

CALCULATED PROPERTIES

• Acid pKa: 13.995719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0159944
• LogD (pH = 7.4): 0.3316087
• Log P: 0.33936477
• Molar Refractivity: 35.5025 cm^3
• Polarizability: 12.856349 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.758

Product Information

• Purity: 95%