2-(4-fluorophenyl)-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803437
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: [nH]1c(ncc1C=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cnc([nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O/c11-8-3-1-7(2-4-8)10-12-5-9(6-14)13-10/h1-6H,(H,12,13)
• InChIKey: FZDUAIYWRAFMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)-3H-imidazole-4-carbaldehyde
• Synonyms: 2-(4-FLUOROPHENYL)-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 9.229703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5858686
• LogD (pH = 7.4): 1.6482047
• Log P: 1.6547514
• Molar Refractivity: 60.7923 cm^3
• Polarizability: 18.97603 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%