1-{[(3-fluorophenyl)methyl](methyl)carbamoyl}-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 280994
• Molecular Formular: C13H15FIN3O
• Molecular Mass: 375.1805732
• Monoisotopic Mass: 375.02438834
• SMILES: n1(C(=O)N(Cc2cc(F)ccc2)C)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N(Cc1cccc(c1)F)C.[I-]
• InChI: InChI=1S/C13H15FN3O.HI/c1-15-6-7-17(10-15)13(18)16(2)9-11-4-3-5-12(14)8-11;/h3-8,10H,9H2,1-2H3;1H/q+1;/p-1
• InChIKey: OYHNWAVKFYLNBT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3-fluorophenyl)methyl](methyl)carbamoyl}-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-{[(3-fluorophenyl)methyl](methyl)carbamoyl}-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[(3-fluorobenzyl)(methyl)amino]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099736
• PubChem SID: 180666525
• PubChem CID: 43327971

CALCULATED PROPERTIES

• Acid pKa: 17.914083
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.3927617
• LogD (pH = 7.4): -2.3927617
• Log P: -2.3927617
• Molar Refractivity: 66.5254 cm^3
• Polarizability: 25.137718 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.676

Product Information

• Purity: 95%