5-(trifluoromethoxy)-2,3-dihydro-1H-isoindole - ≥95% , CAS No.1211532-42-1

CAS: 1211532-42-1 Cat. No.: T1353254 PubChem CID: 17986306

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(CN1)C=C(C=C2)OC(F)(F)F
• IUPAC Name: 5-(trifluoromethoxy)-2,3-dihydro-1H-isoindole
• InChIKey: ZQVQHJSIHQKWLY-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO/c10-9(11,12)14-8-2-1-6-4-13-5-7(6)3-8/h1-3,13H,4-5H2
• Isómeros SMILES: C1C2=C(CN1)C=C(C=C2)OC(F)(F)F
• PubChem CID: 17986306

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Phenol ethers Aralkylamines Trihalomethanes Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Phenol ether - Aralkylamine - Benzenoid - Trihalomethane - Secondary aliphatic amine - Secondary amine - Azacycle - Halomethane - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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: 203.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 203.056 Da
• Monoisotopic Mass: 203.056 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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