N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]acetamide , CAS No.157554-73-9

CAS: 157554-73-9 Cat. No.: N1055078 Molecular Weight: 297.08 PubChem CID: 50853272

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C(=C1)C(F)(F)F)Br)N
• IUPAC Name: N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]acetamide
• InChIKey: JFFIUMYQUMQVNO-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrF3N2O/c1-4(16)15-8-2-5(9(11,12)13)6(10)3-7(8)14/h2-3H,14H2,1H3,(H,15,16)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C(=C1)C(F)(F)F)Br)N
• PubChem CID: 50853272
• Molecular Weight: 297.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 P-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: Trifluoromethylbenzenes 2'-Aminoanilides N-acetylarylamines Aniline and substituted anilines Bromobenzenes Aryl bromides Acetamides Secondary carboxylic acid amides Amino acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Alkyl fluorides Organofluorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - Trifluoromethylbenzene - 2'-aminoanilide - N-acetylarylamine - Aniline or substituted anilines - N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Acetamide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Alkyl fluoride - Organofluoride - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-substituted with a halogen atom.
• 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: 297.070 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 295.977 Da
• Monoisotopic Mass: 295.977 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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