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

• ChemBase ID: 43603
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1(nc2n(c1)cccc2)C(F)(F)F
• Canonical SMILES: FC(c1nc2n(c1)cccc2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-5-13-4-2-1-3-7(13)12-6/h1-5H
• InChIKey: WJYILVDGCNPKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73221-12-2
• MDL Number: MFCD11111687
• PubChem SID: 162048366
• PubChem CID: 11041437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0082517
• LogD (pH = 7.4): 2.023056
• Log P: 2.0232482
• Molar Refractivity: 41.5381 cm^3
• Polarizability: 14.525337 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%