(4-fluorophenyl)[4-(4-fluorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl]methanone , CAS No.478050-08-7

CAS: 478050-08-7 Cat. No.: F1252284 Molecular Weight: 301.34 PubChem CID: 3696051

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CC(C(C1)C(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
• IUPAC Name: (4-fluorophenyl)-[4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]methanone
• InChIKey: BRTUVYIEVZPBTD-UHFFFAOYSA-N
• INCHI: 1S/C18H17F2NO/c1-21-10-16(12-2-6-14(19)7-3-12)17(11-21)18(22)13-4-8-15(20)9-5-13/h2-9,16-17H,10-11H2,1H3
• Isomeric SMILES: CN1CC(C(C1)C(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
• PubChem CID: 3696051
• Molecular Weight: 301.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpyrrolidines Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aralkylamines N-alkylpyrrolidines Gamma-amino ketones Beta-amino ketones Aryl fluorides Pyrroles Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - 3-phenylpyrrolidine - Benzoyl - Aryl alkyl ketone - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - N-alkylpyrrolidine - Gamma-aminoketone - Pyrrolidine - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 301.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 301.128 Da
• Monoisotopic Mass: 301.128 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 387.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1