2-fluoro-6-{[2-(1H-indol-3-yl)ethyl]amino}benzenecarbonitrile - ≥90% , CAS No.691858-22-7

CAS: 691858-22-7 Cat. No.: F937237 Molecular Weight: 279.32 PubChem CID: 1482801

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C(=CC=C3)F)C#N
• IUPAC Name: 2-fluoro-6-[2-(1H-indol-3-yl)ethylamino]benzonitrile
• InChIKey: OQPJRSFOJFWXDA-UHFFFAOYSA-N
• INCHI: 1S/C17H14FN3/c18-15-5-3-7-17(14(15)10-19)20-9-8-12-11-21-16-6-2-1-4-13(12)16/h1-7,11,20-21H,8-9H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C(=CC=C3)F)C#N
• PubChem CID: 1482801
• Molecular Weight: 279.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Phenylalkylamines Benzonitriles Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Substituted pyrroles Aryl fluorides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Benzonitrile - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl halide - Substituted pyrrole - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Azacycle - Secondary amine - Carbonitrile - Nitrile - Amine - Organic nitrogen compound - Organofluoride - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 279.310 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 279.117 Da
• Monoisotopic Mass: 279.117 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 391.000
• 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