1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 59427
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: c1([N+](=O)[O-])c(n2cncc2)ccc(C(F)(F)F)c1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1cncc1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)7-1-2-8(9(5-7)16(17)18)15-4-3-14-6-15/h1-6H
• InChIKey: JSZWGVPOLFJCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]imidazole
• Synonyms: 1-[2-Nitro-4-(trifluoromethyl)phenyl]-1H-imidazole

Database IDs

• MDL Number: MFCD00098107
• PubChem SID: 162064190
• PubChem CID: 728760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.462748
• LogD (pH = 7.4): 2.0607958
• Log P: 2.0973
• Molar Refractivity: 67.3048 cm^3
• Polarizability: 20.579216 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false