(3,5-Difluorophenyl)(4-((2,5-dihydro-1H-pyrrol-1-yl)methyl)phenyl)methanone , CAS No.898764-77-7

CAS: 898764-77-7 Cat. No.: D1262455 Molecular Weight: 299.321 PubChem CID: 24724657

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C=CCN1CC2=CC=C(C=C2)C(=O)C3=CC(=CC(=C3)F)F
• IUPAC Name: (3,5-difluorophenyl)-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methanone
• InChIKey: VISMMMDZJUNXRB-UHFFFAOYSA-N
• INCHI: 1S/C18H15F2NO/c19-16-9-15(10-17(20)11-16)18(22)14-5-3-13(4-6-14)12-21-7-1-2-8-21/h1-6,9-11H,7-8,12H2
• Isomeric SMILES: C1C=CCN1CC2=CC=C(C=C2)C(=O)C3=CC(=CC(=C3)F)F
• PubChem CID: 24724657
• Molecular Weight: 299.321

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: Diphenylmethanes Aryl-phenylketones Phenylmethylamines Benzylamines Benzoyl derivatives Fluorobenzenes Aralkylamines Aryl fluorides Pyrrolines Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoyl - Benzylamine - Phenylmethylamine - Aryl ketone - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Pyrroline - Tertiary amine - Tertiary aliphatic amine - Ketone - Azacycle - Organoheterocyclic compound - 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: 299.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 299.112 Da
• Monoisotopic Mass: 299.112 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 399.000
• 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