N-(2,4-difluorophenyl)-3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxamide , CAS No.303152-73-0

CAS: 303152-73-0 Cat. No.: N936660 Molecular Weight: 394.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)NC(=O)C2=C(C=CS2)OC3=C(C=C(C=C3)F)[N+](=O)[O-]
• IUPAC Name: N-(2,4-difluorophenyl)-3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxamide
• InChIKey: LBTKDAPGOBXDFG-UHFFFAOYSA-N
• INCHI: 1S/C17H9F3N2O4S/c18-9-1-3-12(11(20)7-9)21-17(23)16-15(5-6-27-16)26-14-4-2-10(19)8-13(14)22(24)25/h1-8H,(H,21,23)
• Molecular Weight: 394.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Diarylethers Nitrobenzenes Thiophene carboxamides 2-heteroaryl carboxamides Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organofluorides Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Diaryl ether - Nitrobenzene - 2-heteroaryl carboxamide - Phenoxy compound - Nitroaromatic compound - Phenol ether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Heteroaromatic compound - Thiophene - Secondary carboxylic acid amide - Organic nitro compound - Carboxamide group - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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: 394.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 394.024 Da
• Monoisotopic Mass: 394.024 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 553.000
• 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