2,7-diamino-4-(4-fluorophenyl)-4H-chromene-3-carbonitrile , CAS No.3122239

CAS: 3122239 Cat. No.: D934896 Molecular Weight: 281.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2C3=C(C=C(C=C3)N)OC(=C2C#N)N)F
• IUPAC Name: 2,7-diamino-4-(4-fluorophenyl)-4H-chromene-3-carbonitrile
• InChIKey: RCCOFOKSOMYESV-UHFFFAOYSA-N
• INCHI: 1S/C16H12FN3O/c17-10-3-1-9(2-4-10)15-12-6-5-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2
• Molecular Weight: 281.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavonoids
• Alternative Parents: 1-benzopyrans Fluorobenzenes Primary aromatic amines Aryl fluorides Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Neoflavonoid skeleton - Benzopyran - 1-benzopyran - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Primary aromatic amine - Benzenoid - Ketene acetal or derivatives - Oxacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Primary amine - Organohalogen compound - Organofluoride - Cyanide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavonoids. These are compounds with a structure based on the 4-phenylchromene backbone.
• 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: 281.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 281.096 Da
• Monoisotopic Mass: 281.096 Da
• Topological Polar Surface Area: 85.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 475.000
• 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