(E)-4-(2,3-dihydro-1H-indol-1-yl)-1,1,1-trifluoro-3-buten-2-one , CAS No.428842-30-2

CAS: 428842-30-2 Cat. No.: E1230958 Molecular Weight: 241.21 PubChem CID: 6165062

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(C2=CC=CC=C21)C=CC(=O)C(F)(F)F
• IUPAC Name: (E)-4-(2,3-dihydroindol-1-yl)-1,1,1-trifluorobut-3-en-2-one
• InChIKey: YQUWDTZFUWILAX-SOFGYWHQSA-N
• INCHI: 1S/C12H10F3NO/c13-12(14,15)11(17)6-8-16-7-5-9-3-1-2-4-10(9)16/h1-4,6,8H,5,7H2/b8-6+
• Isomeric SMILES: C1CN(C2=CC=CC=C21)/C=C/C(=O)C(F)(F)F
• PubChem CID: 6165062
• Molecular Weight: 241.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Tertiary alkylarylamines Aralkylamines Benzenoids Vinylogous amides Enones Alpha-haloketones Acryloyl compounds Enamines Azacyclic compounds Allylamines Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Tertiary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Alpha-haloketone - Acryloyl-group - Enone - Vinylogous amide - Alpha,beta-unsaturated ketone - Ketone - Tertiary amine - Enamine - Allylamine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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

Chemical and Physical Properties

• Molecular Weight: 241.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 241.071 Da
• Monoisotopic Mass: 241.071 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1