3-Methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine - ≥97% , CAS No.866785-24-2

CAS: 866785-24-2 Cat. No.: M1028290 Molecular Weight: 245.249 PubChem CID: 44717672

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CN(CCN1)C2=NC=C(C=C2)C(F)(F)F
• IUPAC Name: 3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• InChIKey: QJUQPDWOTZCCLR-UHFFFAOYSA-N
• INCHI: 1S/C11H14F3N3/c1-8-7-17(5-4-15-8)10-3-2-9(6-16-10)11(12,13)14/h2-3,6,8,15H,4-5,7H2,1H3
• Isomeric SMILES: CC1CN(CCN1)C2=NC=C(C=C2)C(F)(F)F
• PubChem CID: 44717672
• Molecular Weight: 245.249

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Dialkylarylamine - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 245.240 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 245.114 Da
• Monoisotopic Mass: 245.114 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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