1-[(4-fluorophenyl)methyl]-4-nitro-1H-imidazole

• ChemBase ID: 254573
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: c1([N+](=O)[O-])ncn(c1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8FN3O2/c11-9-3-1-8(2-4-9)5-13-6-10(12-7-13)14(15)16/h1-4,6-7H,5H2
• InChIKey: LLBADCKDSZVYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-nitroimidazole
• Synonyms: 1-(4-fluorobenzyl)-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD00694527
• PubChem SID: 164310483
• PubChem CID: 741339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4800682
• LogD (pH = 7.4): 2.4800687
• Log P: 2.4800687
• Molar Refractivity: 56.3767 cm^3
• Polarizability: 20.1505 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%