3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide , CAS No.1002488

CAS: 1002488 Cat. No.: D945528 Peso molecular: 362.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C2=O)CCC(=O)NC3=CC=CC=C3C(F)(F)F
• IUPAC Name: 3-(1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
• InChIKey: MZYWSJCTQMOKIL-UHFFFAOYSA-N
• INCHI: 1S/C18H13F3N2O3/c19-18(20,21)13-7-3-4-8-14(13)22-15(24)9-10-23-16(25)11-5-1-2-6-12(11)17(23)26/h1-8H,9-10H2,(H,22,24)
• Peso molecular: 362.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Trifluoromethylbenzenes 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 - Trifluoromethylbenzene - Isoindole - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 362.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 362.088 Da
• Monoisotopic Mass: 362.088 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 555.000
• 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