3,4-Difluoro-4'-morpholinomethyl benzophenone , CAS No.898770-67-7

CAS: 898770-67-7 Cat. No.: D1270680 Molecular Weight: 317.336 PubChem CID: 24724260

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=CC=C(C=C2)C(=O)C3=CC(=C(C=C3)F)F
• IUPAC Name: (3,4-difluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
• InChIKey: LVIZQAHCKFHQCJ-UHFFFAOYSA-N
• INCHI: 1S/C18H17F2NO2/c19-16-6-5-15(11-17(16)20)18(22)14-3-1-13(2-4-14)12-21-7-9-23-10-8-21/h1-6,11H,7-10,12H2
• Isomeric SMILES: C1COCCN1CC2=CC=C(C=C2)C(=O)C3=CC(=C(C=C3)F)F
• PubChem CID: 24724260
• Molecular Weight: 317.336

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 Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Fluorobenzenes Aryl fluorides Morpholines Trialkylamines Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Fluorobenzene - Halobenzene - Aralkylamine - Oxazinane - Aryl fluoride - Aryl halide - Morpholine - Tertiary aliphatic amine - Tertiary amine - Ketone - Oxacycle - Organoheterocyclic compound - Azacycle - Dialkyl ether - Ether - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen 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: 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: 392.000
• 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