3-(4-Fluorophenoxy)-5-(trifluoromethyl)pyridine-2-carbonitrile - ≥90% , CAS No.338758-66-0

CAS: 338758-66-0 Cat. No.: F996769 Molecular Weight: 282.2 PubChem CID: 1478730

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=C(N=CC(=C2)C(F)(F)F)C#N)F
• IUPAC Name: 3-(4-fluorophenoxy)-5-(trifluoromethyl)pyridine-2-carbonitrile
• InChIKey: KEYZTFPYVLCXAZ-UHFFFAOYSA-N
• INCHI: 1S/C13H6F4N2O/c14-9-1-3-10(4-2-9)20-12-5-8(13(15,16)17)7-19-11(12)6-18/h1-5,7H
• Isomeric SMILES: C1=CC(=CC=C1OC2=C(N=CC(=C2)C(F)(F)F)C#N)F
• PubChem CID: 1478730
• Molecular Weight: 282.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organonitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 282.190 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 282.042 Da
• Monoisotopic Mass: 282.042 Da
• Topological Polar Surface Area: 45.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 370.000
• 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