4-Bromo-2-fluoro-2'-morpholinomethyl benzophenone , CAS No.898750-86-2

CAS: 898750-86-2 Cat. No.: B975012 Molecular Weight: 378.241 PubChem CID: 24725157

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=CC=CC=C2C(=O)C3=C(C=C(C=C3)Br)F
• IUPAC Name: (4-bromo-2-fluorophenyl)-[2-(morpholin-4-ylmethyl)phenyl]methanone
• InChIKey: WVOPKGFYGJMCKJ-UHFFFAOYSA-N
• INCHI: 1S/C18H17BrFNO2/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
• Isomeric SMILES: C1COCCN1CC2=CC=CC=C2C(=O)C3=C(C=C(C=C3)Br)F
• PubChem CID: 24725157
• Molecular Weight: 378.241

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzoyl derivatives Phenylmethylamines Benzylamines Aralkylamines Bromobenzenes Fluorobenzenes Aryl fluorides Aryl bromides Morpholines Vinylogous halides Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organofluorides Organic oxides Organobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Halobenzene - Fluorobenzene - Aralkylamine - Bromobenzene - Morpholine - Aryl bromide - Aryl fluoride - Aryl halide - Oxazinane - Vinylogous halide - Ketone - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 378.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 377.043 Da
• Monoisotopic Mass: 377.043 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 402.000
• 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