2,4-Difluoro-2'-morpholinomethyl benzophenone , CAS No.898751-13-8

CAS: 898751-13-8 Cat. No.: D966791 Peso molecular: 317.336 PubChem CID: 24725166

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1CC2=CC=CC=C2C(=O)C3=C(C=C(C=C3)F)F
• IUPAC Name: (2,4-difluorophenyl)-[2-(morpholin-4-ylmethyl)phenyl]methanone
• InChIKey: GSXFJTKCYMIOJC-UHFFFAOYSA-N
• INCHI: 1S/C18H17F2NO2/c19-14-5-6-16(17(20)11-14)18(22)15-4-2-1-3-13(15)12-21-7-9-23-10-8-21/h1-6,11H,7-10,12H2
• Isómeros SMILES: C1COCCN1CC2=CC=CC=C2C(=O)C3=C(C=C(C=C3)F)F
• PubChem CID: 24725166
• Peso molecular: 317.336

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzoyl derivatives Phenylmethylamines Benzylamines Aralkylamines Fluorobenzenes Aryl fluorides Morpholines Vinylogous halides Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Phenylmethylamine - Aryl ketone - Benzylamine - Benzoyl - Aralkylamine - Fluorobenzene - Halobenzene - Morpholine - Aryl fluoride - Oxazinane - Aryl halide - Vinylogous halide - Ketone - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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: 317.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 317.123 Da
• Monoisotopic Mass: 317.123 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 400.000
• 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