N-(3,5-dichloropyridin-4-yl)-3,4-bis(difluoromethoxy)benzamide , CAS No.162401-30-1

CAS: 162401-30-1 Cat. No.: N1008397 Peso molecular: 399.12 PubChem CID: 19705425

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C(=O)NC2=C(C=NC=C2Cl)Cl)OC(F)F)OC(F)F
• IUPAC Name: N-(3,5-dichloropyridin-4-yl)-3,4-bis(difluoromethoxy)benzamide
• InChIKey: OIYBMFARPXRQBW-UHFFFAOYSA-N
• INCHI: 1S/C14H8Cl2F4N2O3/c15-7-4-21-5-8(16)11(7)22-12(23)6-1-2-9(24-13(17)18)10(3-6)25-14(19)20/h1-5,13-14H,(H,21,22,23)
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)NC2=C(C=NC=C2Cl)Cl)OC(F)F)OC(F)F
• PubChem CID: 19705425
• Peso molecular: 399.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Polyhalopyridines Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Benzoyl - Polyhalopyridine - Phenol ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 399.100 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 397.985 Da
• Monoisotopic Mass: 397.985 Da
• Topological Polar Surface Area: 60.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 440.000
• 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