2-bromo-N-(2,5-difluorophenyl)butanamide , CAS No.1119452-44-6

CAS: 1119452-44-6 Cat. No.: B1296391 PubChem CID: 25219781

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC(C(=O)NC1=C(C=CC(=C1)F)F)Br
• IUPAC Name: 2-bromo-N-(2,5-difluorophenyl)butanamide
• InChIKey: GYSGKGJEUKIUAZ-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrF2NO/c1-2-7(11)10(15)14-9-5-6(12)3-4-8(9)13/h3-5,7H,2H2,1H3,(H,14,15)
• Isómeros SMILES: CCC(C(=O)NC1=C(C=CC(=C1)F)F)Br
• CAS alternativo: 1119452-44-6
• PubChem CID: 25219781

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Fluorobenzenes Fatty amides Aryl fluorides Secondary carboxylic acid amides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Fatty amide - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl bromide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 278.090 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 276.991 Da
• Monoisotopic Mass: 276.991 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1