N-(3-acetylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide , CAS No.333396-89-7

CAS: 333396-89-7 Cat. No.: N1028929 Molecular Weight: 331.190

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=CC=C1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
• IUPAC Name: N-(3-acetylphenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
• InChIKey: GGHSBSJPCDNOLP-UHFFFAOYSA-N
• INCHI: 1S/C12H8F7NO2/c1-6(21)7-3-2-4-8(5-7)20-9(22)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3,(H,20,22)
• Molecular Weight: 331.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Perfluoroalkyl carboxylic acid and derivatives Anilides Acetophenones N-arylamides Benzoyl derivatives Aryl alkyl ketones Fatty amides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Perfluoroalkyl carboxylic acid or derivatives - Acetophenone - Anilide - Benzoyl - Aryl alkyl ketone - N-arylamide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Alkyl halide - Organonitrogen compound - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 331.190 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 331.044 Da
• Monoisotopic Mass: 331.044 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 447.000
• 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