N-(2-amino-4-fluoro-6-methylphenyl)acetamide , CAS No.1407516-46-4

CAS: 1407516-46-4 Cat. No.: N935612 Molecular Weight: 182.2 PubChem CID: 71300230

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1NC(=O)C)N)F
• IUPAC Name: N-(2-amino-4-fluoro-6-methylphenyl)acetamide
• InChIKey: KOCXPZQCBJPYPL-UHFFFAOYSA-N
• INCHI: 1S/C9H11FN2O/c1-5-3-7(10)4-8(11)9(5)12-6(2)13/h3-4H,11H2,1-2H3,(H,12,13)
• Isomeric SMILES: CC1=CC(=CC(=C1NC(=O)C)N)F
• PubChem CID: 71300230
• Molecular Weight: 182.2

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: 2'-Aminoanilides N-acetylarylamines Diaminotoluenes Aniline and substituted anilines Fluorobenzenes Aryl fluorides Acetamides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - 2'-aminoanilide - N-acetylarylamine - Diaminotoluene - Aminotoluene - Aniline or substituted anilines - N-arylamide - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - 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: 182.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 182.086 Da
• Monoisotopic Mass: 182.086 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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