2-chloro-2,2-difluoro-1-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 96771
• Molecular Formular: C9H5ClF2N2O
• Molecular Mass: 230.5986064
• Monoisotopic Mass: 230.00584691
• SMILES: n12c(cnc1cccc2)C(=O)C(F)(F)Cl
• Canonical SMILES: O=C(C(Cl)(F)F)c1cnc2n1cccc2
• InChI: InChI=1S/C9H5ClF2N2O/c10-9(11,12)8(15)6-5-13-7-3-1-2-4-14(6)7/h1-5H
• InChIKey: RYLULWDVNWTHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoro-1-{imidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-2,2-difluoro-1-{imidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: 2-Chloro-2,2-difluoro-1-(imidazo[1,2-a]pyridin-3-yl)ethan-1-one; 3-(Chlorodifluoroacetyl)imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 219296-24-9
• MDL Number: MFCD11035867
• PubChem SID: 162083420
• PubChem CID: 11075241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5325038
• LogD (pH = 7.4): 1.5756291
• Log P: 1.5762134
• Molar Refractivity: 52.0617 cm^3
• Polarizability: 18.576956 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic