8-Chloro-3-phenyl-6-(trifluoromethyl)imidazo[1,5-a]pyridine , CAS No.1781241-49-3

CAS: 1781241-49-3 Cat. No.: C1232596 Molecular Weight: 296.68 PubChem CID: 91810169

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC=C3N2C=C(C=C3Cl)C(F)(F)F
• IUPAC Name: 8-chloro-3-phenyl-6-(trifluoromethyl)imidazo[1,5-a]pyridine
• InChIKey: IKCNVSWYNPBZMV-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClF3N2/c15-11-6-10(14(16,17)18)8-20-12(11)7-19-13(20)9-4-2-1-3-5-9/h1-8H
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC=C3N2C=C(C=C3Cl)C(F)(F)F
• PubChem CID: 91810169
• Molecular Weight: 296.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Imidazopyridines Pyridines and derivatives N-substituted imidazoles Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylimidazole - Imidazopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 296.670 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 296.033 Da
• Monoisotopic Mass: 296.033 Da
• Topological Polar Surface Area: 17.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 344.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1