N-(5-acetyl-6-methyl-2-oxo-2H-pyran-3-yl)-3-(trifluoromethyl)benzenecarboxamide , CAS No.338418-31-8

CAS: 338418-31-8 Cat. No.: N956072 Peso molecular: 339.27 PubChem CID: 1475729

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C(=O)O1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)C
• IUPAC Name: N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-3-(trifluoromethyl)benzamide
• InChIKey: ALIWAIRQAJJXHV-UHFFFAOYSA-N
• INCHI: 1S/C16H12F3NO4/c1-8(21)12-7-13(15(23)24-9(12)2)20-14(22)10-4-3-5-11(6-10)16(17,18)19/h3-7H,1-2H3,(H,20,22)
• Isómeros SMILES: CC1=C(C=C(C(=O)O1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)C
• PubChem CID: 1475729
• Peso molecular: 339.27

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: Benzamides Benzoyl derivatives Aryl alkyl ketones Pyranones and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Aryl ketone - Aryl alkyl ketone - Pyranone - Pyran - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic 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: 339.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 339.072 Da
• Monoisotopic Mass: 339.072 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 634.000
• 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