N-[4-(2-fluoro-4-nitrophenoxy)pyridin-2-yl]morpholine-4-carboxamide - ≥95% , CAS No.864245-86-3

CAS: 864245-86-3 Cat. No.: N1004303 Molecular Weight: 362.32 EC Number: 800-197-0 PubChem CID: 57677388

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)NC2=NC=CC(=C2)OC3=C(C=C(C=C3)[N+](=O)[O-])F
• IUPAC Name: N-[4-(2-fluoro-4-nitrophenoxy)pyridin-2-yl]morpholine-4-carboxamide
• InChIKey: PXCLOBPSDSYDFW-UHFFFAOYSA-N
• INCHI: 1S/C16H15FN4O5/c17-13-9-11(21(23)24)1-2-14(13)26-12-3-4-18-15(10-12)19-16(22)20-5-7-25-8-6-20/h1-4,9-10H,5-8H2,(H,18,19,22)
• Isomeric SMILES: C1COCCN1C(=O)NC2=NC=CC(=C2)OC3=C(C=C(C=C3)[N+](=O)[O-])F
• PubChem CID: 57677388
• Molecular Weight: 362.32

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: Morpholine carboxylic acids and derivatives Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Pyridines and derivatives Aryl fluorides Imidolactams Heteroaromatic compounds Ureas Tertiary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxoazanium compounds Organofluorides Hydrocarbon derivatives Organic zwitterions Organic salts Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Morpholine-4-carboxylic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Organic nitro compound - Urea - Tertiary amine - C-nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Dialkyl ether - Azacycle - Oxacycle - Organic oxoazanium - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic salt - Organohalogen compound - Organic zwitterion - Organofluoride - Organonitrogen compound - Amine - 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: 362.310 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 362.103 Da
• Monoisotopic Mass: 362.103 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 500.000
• 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