2,2,2-trifluoroethyl N-[3-(furan-2-amido)phenyl]carbamate - ≥95% , CAS No.1223299-00-0

CAS: 1223299-00-0 Cat. No.: T937426 Peso molecular: 328.24 PubChem CID: 47002273

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)NC(=O)OCC(F)(F)F)NC(=O)C2=CC=CO2
• IUPAC Name: 2,2,2-trifluoroethyl N-[3-(furan-2-carbonylamino)phenyl]carbamate
• InChIKey: ABAXTZRQRUBOOI-UHFFFAOYSA-N
• INCHI: 1S/C14H11F3N2O4/c15-14(16,17)8-23-13(21)19-10-4-1-3-9(7-10)18-12(20)11-5-2-6-22-11/h1-7H,8H2,(H,18,20)(H,19,21)
• Isómeros SMILES: C1=CC(=CC(=C1)NC(=O)OCC(F)(F)F)NC(=O)C2=CC=CO2
• PubChem CID: 47002273
• Peso molecular: 328.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Phenylcarbamic acid esters Furoic acid and derivatives 2-heteroaryl carboxamides Heteroaromatic compounds Carbamate esters Secondary carboxylic acid amides Oxacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Phenylcarbamic acid ester - 2-heteroaryl carboxamide - Furoic acid or derivatives - Furan - Carbamic acid ester - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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

Propiedades químicas y físicas

• Peso molecular: 328.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 328.067 Da
• Monoisotopic Mass: 328.067 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 431.000
• 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