ethyl 2-methyl-5-oxo-4-{[4-(trifluoromethyl)anilino]methylene}-4,5-dihydro-1H-pyrrole-3-carboxylate , CAS No.251307-05-8

CAS: 251307-05-8 Cat. No.: E988247 Molecular Weight: 340.3 PubChem CID: 1480372

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C1C=NC2=CC=C(C=C2)C(F)(F)F)O)C
• IUPAC Name: ethyl 5-hydroxy-2-methyl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrrole-3-carboxylate
• InChIKey: YCUSLFXXZPXDDK-UHFFFAOYSA-N
• INCHI: 1S/C16H15F3N2O3/c1-3-24-15(23)13-9(2)21-14(22)12(13)8-20-11-6-4-10(5-7-11)16(17,18)19/h4-8,21-22H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(NC(=C1C=NC2=CC=C(C=C2)C(F)(F)F)O)C
• PubChem CID: 1480372
• Molecular Weight: 340.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrrole carboxylic acids and derivatives Fatty acid esters Substituted pyrroles Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Pyrrole-3-carboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Pyrrole - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 340.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 340.103 Da
• Monoisotopic Mass: 340.103 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 462.000
• 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