Flucindole , CAS No.40594-09-0

CAS: 40594-09-0 Cat. No.: F1047692 Summenformel: C₁₄H₁₆F₂N₂ Molekulargewicht: 250.29 PubChem CID: 38531

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CN(C)C1CCC2=C(C1)C3=C(N2)C(=CC(=C3)F)F
• IUPAC Name: 6,8-difluoro-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• InChIKey: FXNCRITWFOVSEP-UHFFFAOYSA-N
• INCHI: 1S/C14H16F2N2/c1-18(2)9-3-4-13-10(7-9)11-5-8(15)6-12(16)14(11)17-13/h5-6,9,17H,3-4,7H2,1-2H3
• Isomere SMILES: CN(C)C1CCC2=C(C1)C3=C(N2)C(=CC(=C3)F)F
• PubChem CID: 38531
• Molekulargewicht: 250.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: 3-alkylindoles Aralkylamines Benzenoids Aryl fluorides Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - 3-alkylindole - Indole - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 250.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 250.128 Da
• Monoisotopic Mass: 250.128 Da
• Topological Polar Surface Area: 19.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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