Triafamone , CAS No.874195-61-6

CAS: 874195-61-6 Cat. No.: T1012780 EC Number: 620-056-5 PubChem CID: 16004663

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CN(C1=C(C=CC=C1F)C(=O)C2=NC(=NC(=N2)OC)OC)S(=O)(=O)C(F)F
• IUPAC Name: N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
• InChIKey: GBHVIWKSEHWFDD-UHFFFAOYSA-N
• INCHI: 1S/C14H13F3N4O5S/c1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h4-6,12H,1-3H3
• Isomeric SMILES: CN(C1=C(C=CC=C1F)C(=O)C2=NC(=NC(=N2)OC)OC)S(=O)(=O)C(F)F
• Alternate CAS: 874195-61-6
• PubChem CID: 16004663
• MeSH Entry Terms: 2'-((4,6-dimethoxy-1,3,5-triazin-2-yl)carbonyl)-1,1,6'-trifluoro-N-methylmethanesulfonanilide;triafamone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Sulfanilides 2-methoxy-1,3,5-triazines Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Organosulfonamides Aryl fluorides Organic sulfonamides Vinylogous amides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Organofluorides Organonitrogen compounds Aldehydes Alkyl fluorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Sulfanilide - 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Benzoyl - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Triazine - Benzenoid - 1,3,5-triazine - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Azacycle - Organoheterocyclic compound - Ether - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organofluoride - Aldehyde - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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: 406.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 406.056 Da
• Monoisotopic Mass: 406.056 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 608.000
• 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