Ethyl 2-(trifluoromethyl)indolizine-1-carboxylate - ≥95% , CAS No.1284226-15-8

CAS: 1284226-15-8 Cat. No.: E948521 Molecular Weight: 257.209

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C2C=CC=CN2C=C1C(F)(F)F
• IUPAC Name: ethyl 2-(trifluoromethyl)indolizine-1-carboxylate
• InChIKey: WTUJQIHAAUJWQG-UHFFFAOYSA-N
• INCHI: 1S/C12H10F3NO2/c1-2-18-11(17)10-8(12(13,14)15)7-16-6-4-3-5-9(10)16/h3-7H,2H2,1H3
• Molecular Weight: 257.209

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines
      • Subclass Indolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Indolizines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolizine - Pyrrole-3-carboxylic acid or derivatives - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Alkyl fluoride - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolizines. These are polycyclic compounds containing an indolizine moiety, which is characterized by the presence of a pyrrole ring fused to a pyridine(Pyrrolo[1,2-a]pyridine).
• 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: 257.209 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 257.066 Da
• Monoisotopic Mass: 257.066 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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