2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate - ≥95% , CAS No.1221725-36-5

CAS: 1221725-36-5 Cat. No.: T948504 Molecular Weight: 342.26 PubChem CID: 47002277

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)OC2=C(C=CC=N2)NC(=O)OCC(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate
• InChIKey: HSXWXVXREIACDR-UHFFFAOYSA-N
• INCHI: 1S/C15H13F3N2O4/c1-22-10-4-6-11(7-5-10)24-13-12(3-2-8-19-13)20-14(21)23-9-15(16,17)18/h2-8H,9H2,1H3,(H,20,21)
• Isomeric SMILES: COC1=CC=C(C=C1)OC2=C(C=CC=N2)NC(=O)OCC(F)(F)F
• PubChem CID: 47002277
• Molecular Weight: 342.26

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 Methoxybenzenes Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Benzenoid - Pyridine - Monocyclic benzene moiety - Carbamic acid ester - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Alkyl halide - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - 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: 342.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 342.083 Da
• Monoisotopic Mass: 342.083 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 401.000
• 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