1-(difluoromethyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 261902
• Molecular Formular: C5H4F2N2O
• Molecular Mass: 146.0948664
• Monoisotopic Mass: 146.0291692
• SMILES: n1(c(ncc1)C=O)C(F)F
• Canonical SMILES: O=Cc1nccn1C(F)F
• InChI: InChI=1S/C5H4F2N2O/c6-5(7)9-2-1-8-4(9)3-10/h1-3,5H
• InChIKey: PPQLGRBFICLBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1-(difluoromethyl)imidazole-2-carbaldehyde
• Synonyms: 1-(difluoromethyl)-1H-imidazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD17257564
• PubChem SID: 164317812
• PubChem CID: 50989406

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3771877
• LogD (pH = 7.4): 1.3838642
• Log P: 1.3839501
• Molar Refractivity: 29.9664 cm^3
• Polarizability: 10.664667 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.184

Product Information

• Purity: 95%