1-(Piperidin-4-yl)-1H-indole trifluoroacetate - ≥95% , CAS No.1198286-07-5

CAS: 1198286-07-5 Cat. No.: P1053245 Molecular Weight: 314.31 PubChem CID: 49760078

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNCCC1N2C=CC3=CC=CC=C32.C(=O)(C(F)(F)F)O
• IUPAC Name: 1-piperidin-4-ylindole;2,2,2-trifluoroacetic acid
• InChIKey: QAZQNIMLSCKVIG-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2.C2HF3O2/c1-2-4-13-11(3-1)7-10-15(13)12-5-8-14-9-6-12;3-2(4,5)1(6)7/h1-4,7,10,12,14H,5-6,8-9H2;(H,6,7)
• Isomeric SMILES: C1CNCCC1N2C=CC3=CC=CC=C32.C(=O)(C(F)(F)F)O
• PubChem CID: 49760078
• Molecular Weight: 314.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Substituted pyrroles Piperidines Benzenoids Heteroaromatic compounds Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: N-alkylindole - Indole - Piperidine - Benzenoid - Substituted pyrrole - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-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

Chemical and Physical Properties

• Molecular Weight: 314.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 314.124 Da
• Monoisotopic Mass: 314.124 Da
• Topological Polar Surface Area: 54.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 294.000
• 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: 2

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