2-(3-((Tert-butyldimethylsilyloxy)methyl)-pyrrolidin-1-YL)-5-fluoro-3-iodopyridine , CAS No.1203499-14-2

CAS: 1203499-14-2 Cat. No.: T982725 Molecular Weight: 436.39 PubChem CID: 46318131

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)[Si](C)(C)OCC1CCN(C1)C2=C(C=C(C=N2)F)I
• IUPAC Name: tert-butyl-[[1-(5-fluoro-3-iodopyridin-2-yl)pyrrolidin-3-yl]methoxy]-dimethylsilane
• InChIKey: LVFRXBGFQNNWPW-UHFFFAOYSA-N
• INCHI: 1S/C16H26FIN2OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)15-14(18)8-13(17)9-19-15/h8-9,12H,6-7,10-11H2,1-5H3
• Isomeric SMILES: CC(C)(C)[Si](C)(C)OCC1CCN(C1)C2=C(C=C(C=N2)F)I
• PubChem CID: 46318131
• Molecular Weight: 436.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Dialkylarylamines Methylpyridines Aminopyridines and derivatives 2-halopyridines Imidolactams Trialkylheterosilanes Pyrrolidines Heteroaromatic compounds Silyl ethers Vinyl iodides Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Iodoalkenes Fluoroalkenes Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organoiodides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Aminopyridine - Imidolactam - Trialkylheterosilane - Heteroaromatic compound - Pyrrolidine - Silyl ether - Tertiary amine - Organoheterosilane - Azacycle - Organic metalloid salt - Iodoalkene - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Vinyl fluoride - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organosilicon compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organofluoride - Organohalogen compound - Imine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 436.380 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 436.084 Da
• Monoisotopic Mass: 436.084 Da
• Topological Polar Surface Area: 25.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 378.000
• 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

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