2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide , CAS No.721387

CAS: 721387 Cat. No.: D939884 Molecular Weight: 348.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)NC3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
• InChIKey: WGPLHUCTAJURFT-UHFFFAOYSA-N
• INCHI: 1S/C17H11F3N2O3/c18-17(19,20)10-4-3-5-11(8-10)21-14(23)9-22-15(24)12-6-1-2-7-13(12)16(22)25/h1-8H,9H2,(H,21,23)
• Molecular Weight: 348.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Trifluoromethylbenzenes Alpha amino acids and derivatives Isoindoles Anilides N-arylamides N-substituted carboxylic acid imides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Isoindole - Anilide - N-arylamide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 348.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 348.072 Da
• Monoisotopic Mass: 348.072 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 540.000
• 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