3-(Piperidin-4-yl)-5-(trifluoromethoxy)-1H-indole , CAS No.959236-40-9

CAS: 959236-40-9 Cat. No.: P1046840 PubChem CID: 22909370

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CNCCC1C2=CNC3=C2C=C(C=C3)OC(F)(F)F
• IUPAC Name: 3-piperidin-4-yl-5-(trifluoromethoxy)-1H-indole
• InChIKey: XPOVXMCBTDEPDT-UHFFFAOYSA-N
• INCHI: 1S/C14H15F3N2O/c15-14(16,17)20-10-1-2-13-11(7-10)12(8-19-13)9-3-5-18-6-4-9/h1-2,7-9,18-19H,3-6H2
• Isómeros SMILES: C1CNCCC1C2=CNC3=C2C=C(C=C3)OC(F)(F)F
• CAS alternativo: 959236-40-9
• PubChem CID: 22909370

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Phenol ethers Aralkylamines Substituted pyrroles Piperidines Heteroaromatic compounds Trihalomethanes Dialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Phenol ether - Aralkylamine - Piperidine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Trihalomethane - Secondary aliphatic amine - Secondary amine - Azacycle - Halomethane - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 284.280 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 284.114 Da
• Monoisotopic Mass: 284.114 Da
• Topological Polar Surface Area: 37.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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