2-[Cyano(morpholino)phenylmethyl]-6-fluorobenzenecarbonitrile , CAS No.400087-70-9

CAS: 400087-70-9 Cat. No.: C1254115 Molecular Weight: 321.35 PubChem CID: 3753341

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1C(C#N)(C2=CC=CC=C2)C3=C(C(=CC=C3)F)C#N
• IUPAC Name: 2-(cyano-morpholin-4-yl-phenylmethyl)-6-fluorobenzonitrile
• InChIKey: MQMNMKMSUWPVTL-UHFFFAOYSA-N
• INCHI: 1S/C19H16FN3O/c20-18-8-4-7-17(16(18)13-21)19(14-22,15-5-2-1-3-6-15)23-9-11-24-12-10-23/h1-8H,9-12H2
• Isomeric SMILES: C1COCCN1C(C#N)(C2=CC=CC=C2)C3=C(C(=CC=C3)F)C#N
• PubChem CID: 3753341
• Molecular Weight: 321.35

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: Diphenylmethanes Benzonitriles Fluorobenzenes Aralkylamines Morpholines Aryl fluorides Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylacetonitrile - Diphenylmethane - Benzonitrile - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Oxazinane - Morpholine - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organooxygen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic 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: 321.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 321.128 Da
• Monoisotopic Mass: 321.128 Da
• Topological Polar Surface Area: 60.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 523.000
• 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