2-(3-fluorobenzoyl)-1-methyl-1H-imidazole

• ChemBase ID: 248557
• Molecular Formular: C11H9FN2O
• Molecular Mass: 204.2003632
• Monoisotopic Mass: 204.06989114
• SMILES: c1(C(=O)c2cc(F)ccc2)n(ccn1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C11H9FN2O/c1-14-6-5-13-11(14)10(15)8-3-2-4-9(12)7-8/h2-7H,1H3
• InChIKey: SZILLIUUSIODKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorobenzoyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(3-fluorobenzoyl)-1-methylimidazole
• Synonyms: 2-(3-fluorobenzoyl)-1-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD14618882
• PubChem SID: 164304467
• PubChem CID: 60660127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0423222
• LogD (pH = 7.4): 2.0578494
• Log P: 2.0580518
• Molar Refractivity: 54.1786 cm^3
• Polarizability: 20.239782 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%