5-(4-fluorophenyl)-1H-imidazol-2-amine

• ChemBase ID: 144090
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: c1cc(ccc1c1cnc([nH]1)N)F
• Canonical SMILES: Fc1ccc(cc1)c1cnc([nH]1)N
• InChI: InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H3,11,12,13)
• InChIKey: ANHNVGOEKUWHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 4-(4-fluorophenyl)-3H-imidazol-2-amine
• Synonyms: 5-(4-Fluorophenyl)-1H-imidazol-2-amine; 5-(4-fluorophenyl)-1H-imidazol-2-amine

Database IDs

• CAS Number: 60472-17-5
• MDL Number: MFCD11901324; MFCD07382513
• PubChem SID: 162238307
• PubChem CID: 13012252

CALCULATED PROPERTIES

• Acid pKa: 12.679359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34813863
• LogD (pH = 7.4): 0.49276164
• Log P: 1.4200282
• Molar Refractivity: 48.4166 cm^3
• Polarizability: 18.861204 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H8FN3

DETAILS

Sigma Aldrich - CBR00372

Other Notes
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Legal Information
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