1-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-2-{[3-(trifluoromethyl)phenyl]sulfanyl}-1-ethanone , CAS No.478042-08-9

CAS: 478042-08-9 Cat. No.: D936676 Peso molecular: 364.39 PubChem CID: 3583411

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=NC(=C(N2C=C1)C(=O)CSC3=CC=CC(=C3)C(F)(F)F)C
• IUPAC Name: 1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
• InChIKey: BNGSSQBXZCESEO-UHFFFAOYSA-N
• INCHI: 1S/C18H15F3N2OS/c1-11-6-7-23-16(8-11)22-12(2)17(23)15(24)10-25-14-5-3-4-13(9-14)18(19,20)21/h3-9H,10H2,1-2H3
• Isómeros SMILES: CC1=CC2=NC(=C(N2C=C1)C(=O)CSC3=CC=CC(=C3)C(F)(F)F)C
• PubChem CID: 3583411
• Peso molecular: 364.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Imidazo[1,2-a]pyridines Imidazopyridines Thiophenol ethers Aryl alkyl ketones Alkylarylthioethers Carbonylimidazoles Methylpyridines N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Imidazopyridine - Imidazo[1,2-a]pyridine - Aryl thioether - Thiophenol ether - Aryl ketone - Aryl alkyl ketone - Imidazole-4-carbonyl group - Methylpyridine - Alkylarylthioether - N-substituted imidazole - Pyridine - Heteroaromatic compound - Azole - Imidazole - Ketone - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 364.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 364.086 Da
• Monoisotopic Mass: 364.086 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 487.000
• 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