2-[4-(4-Fluorobenzoyl)phenyl]-2-(4-methoxyphenyl)acetonitrile , CAS No.339114-73-7

CAS: 339114-73-7 Cat. No.: F1005871 Molecular Weight: 345.37 PubChem CID: 2774425

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)F
• IUPAC Name: 2-[4-(4-fluorobenzoyl)phenyl]-2-(4-methoxyphenyl)acetonitrile
• InChIKey: HBKKACMTMUNMJH-UHFFFAOYSA-N
• INCHI: 1S/C22H16FNO2/c1-26-20-12-8-16(9-13-20)21(14-24)15-2-4-17(5-3-15)22(25)18-6-10-19(23)11-7-18/h2-13,21H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)F
• PubChem CID: 2774425
• Molecular Weight: 345.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Benzophenones Aryl-phenylketones Diphenylmethanes Aromatic monoterpenoids Monocyclic monoterpenoids Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl fluorides Nitriles Organic oxides Organofluorides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylacetonitrile - Benzophenone - Diphenylmethane - Aryl-phenylketone - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Anisole - Phenoxy compound - Benzoyl - Methoxybenzene - Phenol ether - Aryl ketone - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Ketone - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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: 345.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 345.117 Da
• Monoisotopic Mass: 345.117 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1