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

• ChemBase ID: 42805
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1(C(F)(F)F)cn2c(ncc2)cc1
• Canonical SMILES: FC(c1ccc2n(c1)ccn2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-1-2-7-12-3-4-13(7)5-6/h1-5H
• InChIKey: NQIVIKBUQJRSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936009-02-8
• MDL Number: MFCD09994631
• PubChem SID: 162047568
• PubChem CID: 40148011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84060115
• LogD (pH = 7.4): 1.5854579
• Log P: 1.6373979
• Molar Refractivity: 41.9101 cm^3
• Polarizability: 14.521688 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 99 °C; 98-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%