4-(Dimethylamino)-2-(2-fluoroanilino)nicotinonitrile - ≥90% , CAS No.339102-33-9

CAS: 339102-33-9 Cat. No.: D937240 Molecular Weight: 256.28 PubChem CID: 1487139

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CN(C)C1=C(C(=NC=C1)NC2=CC=CC=C2F)C#N
• IUPAC Name: 4-(dimethylamino)-2-(2-fluoroanilino)pyridine-3-carbonitrile
• InChIKey: ZTWYGIIRAXGMAF-UHFFFAOYSA-N
• INCHI: 1S/C14H13FN4/c1-19(2)13-7-8-17-14(10(13)9-16)18-12-6-4-3-5-11(12)15/h3-8H,1-2H3,(H,17,18)
• Isomeric SMILES: CN(C)C1=C(C(=NC=C1)NC2=CC=CC=C2F)C#N
• PubChem CID: 1487139
• Molecular Weight: 256.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aminopyridines and derivatives Imidolactams Aryl fluorides Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 3-pyridinecarbonitrile - Aminopyridine - Fluorobenzene - Halobenzene - Imidolactam - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary amine - Azacycle - Secondary amine - Carbonitrile - Nitrile - Amine - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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: 256.279 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 256.112 Da
• Monoisotopic Mass: 256.112 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 338.000
• 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