(1-Trifluoromethanesulfonylpiperidin-4-yl)methanamine - ≥95% , CAS No.1154673-58-1

CAS: 1154673-58-1 Cat. No.: T1249361 Molecular Weight: 246.25 EC Number: 108-586-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CN)S(=O)(=O)C(F)(F)F
• IUPAC Name: [1-(trifluoromethylsulfonyl)piperidin-4-yl]methanamine
• InChIKey: RIQXPPXIZFHYMQ-UHFFFAOYSA-N
• INCHI: 1S/C7H13F3N2O2S/c8-7(9,10)15(13,14)12-3-1-6(5-11)2-4-12/h6H,1-5,11H2
• Molecular Weight: 246.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Organosulfonamides Organic sulfonamides Sulfonyls Trihalomethanes Azacyclic compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Azacycle - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 246.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 246.065 Da
• Monoisotopic Mass: 246.065 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 301.000
• 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