4-fluoro-5-(1H-imidazol-1-yl)-2-nitroaniline

• ChemBase ID: 254202
• Molecular Formular: C9H7FN4O2
• Molecular Mass: 222.1758832
• Monoisotopic Mass: 222.0553037
• SMILES: c1([N+](=O)[O-])cc(c(cc1N)n1cncc1)F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(cc1n1cncc1)N
• InChI: InChI=1S/C9H7FN4O2/c10-6-3-9(14(15)16)7(11)4-8(6)13-2-1-12-5-13/h1-5H,11H2
• InChIKey: JPUAGHMSXTVEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-(1H-imidazol-1-yl)-2-nitroaniline
• IUPAC Traditional name: 4-fluoro-5-(imidazol-1-yl)-2-nitroaniline
• Synonyms: 4-fluoro-5-(1H-imidazol-1-yl)-2-nitroaniline

Database IDs

• MDL Number: MFCD09802105
• PubChem SID: 164310112
• PubChem CID: 18792732

CALCULATED PROPERTIES

• Acid pKa: 15.719914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5878314
• LogD (pH = 7.4): 1.1846433
• Log P: 1.2208
• Molar Refractivity: 66.2479 cm^3
• Polarizability: 20.198181 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%