2-[4-(4-Fluorobenzoyl)phenyl]-2-phenylacetonitrile , CAS No.338791-81-4

CAS: 338791-81-4 Cat. No.: F1313973 Molecular Weight: 315.35 PubChem CID: 2774429

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=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-phenylacetonitrile
• InChIKey: QJMRRCCYVJFYLS-UHFFFAOYSA-N
• INCHI: 1S/C21H14FNO/c22-19-12-10-18(11-13-19)21(24)17-8-6-16(7-9-17)20(14-23)15-4-2-1-3-5-15/h1-13,20H
• Isomeric SMILES: C1=CC=C(C=C1)C(C#N)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)F
• PubChem CID: 2774429
• Molecular Weight: 315.35

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 Diphenylmethanes Aryl-phenylketones Monocyclic monoterpenoids Aromatic monoterpenoids Benzoyl derivatives Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylacetonitrile - Benzophenone - Aryl-phenylketone - Diphenylmethane - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Benzoyl - Aryl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ketone - Nitrile - Carbonitrile - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organic oxygen compound - Organofluoride - 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: 315.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 315.106 Da
• Monoisotopic Mass: 315.106 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 459.000
• 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