(4-Fluorophenyl)(pyridin-4-yl)methanamine , CAS No.917746-83-9

CAS: 917746-83-9 Cat. No.: F1338575 Molecular Weight: 202.23 EC Number: 970-119-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(C2=CC=NC=C2)N)F
• IUPAC Name: (4-fluorophenyl)-pyridin-4-ylmethanamine
• InChIKey: RGGKQVOLPJFKKB-UHFFFAOYSA-N
• INCHI: 1S/C12H11FN2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-8,12H,14H2
• Molecular Weight: 202.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Azacyclic compounds Aldimines Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Pyridine - Heteroaromatic compound - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Aldimine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 202.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.091 Da
• Monoisotopic Mass: 202.091 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 184.000
• 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