3-(3-Fluoro-4-morpholinophenyl)-3-oxopropanenitrile , CAS No.861211-70-3

CAS: 861211-70-3 Cat. No.: F970056 Molecular Weight: 248.26 PubChem CID: 5260632

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)C(=O)CC#N)F
• IUPAC Name: 3-(3-fluoro-4-morpholin-4-ylphenyl)-3-oxopropanenitrile
• InChIKey: HDUCQLKPMVTMLA-UHFFFAOYSA-N
• INCHI: 1S/C13H13FN2O2/c14-11-9-10(13(17)3-4-15)1-2-12(11)16-5-7-18-8-6-16/h1-2,9H,3,5-8H2
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)C(=O)CC#N)F
• PubChem CID: 5260632
• Molecular Weight: 248.26

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: Phenylmorpholines Dialkylarylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Fluorobenzenes Aryl fluorides Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylmorpholine - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Morpholine - Oxazinane - Tertiary amine - Azacycle - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Carbonitrile - Nitrile - Amine - Organic oxide - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - 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: 248.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 248.096 Da
• Monoisotopic Mass: 248.096 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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