5-(((3-Fluorophenyl)amino)methylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.25063-54-1

CAS: 25063-54-1 Cat. No.: F1256134 Peso molecular: 265.24

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(=O)C(=CNC2=CC(=CC=C2)F)C(=O)O1)C
• IUPAC Name: 5-[(3-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: OSEZEAKECQZFAJ-UHFFFAOYSA-N
• INCHI: 1S/C13H12FNO4/c1-13(2)18-11(16)10(12(17)19-13)7-15-9-5-3-4-8(14)6-9/h3-7,15H,1-2H3
• Peso molecular: 265.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary alkylarylamines Ketals Fluorobenzenes 1,3-dioxanes Aryl fluorides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Lactones Oxacyclic compounds Allylamines Enamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Ketal - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Meta-dioxane - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Allylamine - Enamine - Oxacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 265.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 265.075 Da
• Monoisotopic Mass: 265.075 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 397.000
• 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