4-(difluoromethyl)-1H-imidazole

• ChemBase ID: 243673
• Molecular Formular: C4H4F2N2
• Molecular Mass: 118.0847664
• Monoisotopic Mass: 118.03425458
• SMILES: c1(nc[nH]c1)C(F)F
• Canonical SMILES: FC(c1nc[nH]c1)F
• InChI: InChI=1S/C4H4F2N2/c5-4(6)3-1-7-2-8-3/h1-2,4H,(H,7,8)
• InChIKey: IMHGAHPREAELBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-1H-imidazole
• IUPAC Traditional name: 4-(difluoromethyl)-1H-imidazole
• Synonyms: 4-(difluoromethyl)-1H-imidazole

Database IDs

• MDL Number: MFCD18414143
• PubChem SID: 164299583
• PubChem CID: 12035266

CALCULATED PROPERTIES

• Acid pKa: 12.1419935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.26755747
• LogD (pH = 7.4): 0.39878404
• Log P: 0.40081993
• Molar Refractivity: 23.7431 cm^3
• Polarizability: 8.66995 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%