[1-(difluoromethyl)-1H-imidazol-2-yl]methanol

• ChemBase ID: 251863
• Molecular Formular: C5H6F2N2O
• Molecular Mass: 148.1107464
• Monoisotopic Mass: 148.04481926
• SMILES: n1(c(ncc1)CO)C(F)F
• Canonical SMILES: OCc1nccn1C(F)F
• InChI: InChI=1S/C5H6F2N2O/c6-5(7)9-2-1-8-4(9)3-10/h1-2,5,10H,3H2
• InChIKey: XDBVTLKZYRPEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07841702
• PubChem SID: 164307773
• PubChem CID: 7063912

CALCULATED PROPERTIES

• Acid pKa: 13.942843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14161985
• LogD (pH = 7.4): 0.30830845
• Log P: 0.31102678
• Molar Refractivity: 30.0613 cm^3
• Polarizability: 11.184077 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.755

Product Information

• Purity: 95%