5-Fluoro-alpha-methyltryptamine , CAS No.712-08-3

CAS: 712-08-3 Cat. No.: F1364727 EC Number: 898-722-1 PubChem CID: 12834

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(CC1=CNC2=C1C=C(C=C2)F)N
• IUPAC Name: 1-(5-fluoro-1H-indol-3-yl)propan-2-amine
• InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
• INCHI: 1S/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3
• Isomeric SMILES: CC(CC1=CNC2=C1C=C(C=C2)F)N
• Alternate CAS: 712-08-3,95173-09-4 (unspecified hydrochloride)
• PubChem CID: 12834
• MeSH Entry Terms: 5-fluoro-alpha-methyltryptamine;5-fluoro-alpha-methyltryptamine hydrochloride;5-fluoro-alpha-methyltryptamine, monohydrochloride

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Aralkylamines Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aralkylamine - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Amine - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 192.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 192.106 Da
• Monoisotopic Mass: 192.106 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1