3-(4-fluoro-2-nitrophenoxy)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide , CAS No.306977-52-6

CAS: 306977-52-6 Cat. No.: F945780 Peso molecular: 352.38 PubChem CID: 1487117

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC(C)(C)NC(=O)C1=C(C=CS1)OC2=C(C=C(C=C2)F)[N+](=O)[O-]
• IUPAC Name: 3-(4-fluoro-2-nitrophenoxy)-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
• InChIKey: BBBVULARRIFJPD-UHFFFAOYSA-N
• INCHI: 1S/C16H17FN2O4S/c1-4-16(2,3)18-15(20)14-13(7-8-24-14)23-12-6-5-10(17)9-11(12)19(21)22/h5-9H,4H2,1-3H3,(H,18,20)
• Isómeros SMILES: CCC(C)(C)NC(=O)C1=C(C=CS1)OC2=C(C=C(C=C2)F)[N+](=O)[O-]
• PubChem CID: 1487117
• Peso molecular: 352.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Nitrobenzenes Thiophene carboxamides Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Nitroaromatic compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Nitrobenzene - 2-heteroaryl carboxamide - Phenoxy compound - Nitroaromatic compound - Phenol ether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl fluoride - Thiophene - Heteroaromatic compound - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic zwitterion - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Propiedades químicas y físicas

• Peso molecular: 352.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 352.089 Da
• Monoisotopic Mass: 352.089 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 471.000
• 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