3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine

• ChemBase ID: 44046
• Molecular Formular: C8H4F3N3O2
• Molecular Mass: 231.1314696
• Monoisotopic Mass: 231.02556104
• SMILES: c1(n2cc(C(F)(F)F)ccc2nc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2n1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)5-1-2-6-12-3-7(14(15)16)13(6)4-5/h1-4H
• InChIKey: IBQLEURBIDJSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine
• Synonyms: 3-Nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine

Database IDs

• MDL Number: MFCD12827812
• PubChem SID: 162048809
• PubChem CID: 45588338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6664106
• LogD (pH = 7.4): 1.6666698
• Log P: 1.6666731
• Molar Refractivity: 48.4881 cm^3
• Polarizability: 16.69426 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%