2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethanamine hydrochloride , CAS No.1048343-64-1

CAS: 1048343-64-1 Cat. No.: M1295828 Peso molecular: 278.7 PubChem CID: 6602844

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(N1)C(=CC=C2)C(F)(F)F)CCN.Cl
• IUPAC Name: 2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethanamine;hydrochloride
• InChIKey: XNDORQLPOLINRM-UHFFFAOYSA-N
• INCHI: 1S/C12H13F3N2.ClH/c1-7-8(5-6-16)9-3-2-4-10(11(9)17-7)12(13,14)15;/h2-4,17H,5-6,16H2,1H3;1H
• Isómeros SMILES: CC1=C(C2=C(N1)C(=CC=C2)C(F)(F)F)CCN.Cl
• PubChem CID: 6602844
• Peso molecular: 278.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles 2-arylethylamines Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organofluorides Organic zwitterions Organic chloride salts Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Alkyl fluoride - Organic zwitterion - Hydrochloride - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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: 278.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 278.08 Da
• Monoisotopic Mass: 278.08 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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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