1-[5-(Trifluoromethyl)pyridin-2-yl]piperazine dihydrochloride - ≥96% , CAS No.120298-11-5

CAS: 120298-11-5 Cat. No.: T1064430 Molecular Weight: 304.14 EC Number: 890-408-2 PubChem CID: 19836943

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=NC=C(C=C2)C(F)(F)F.Cl.Cl
• IUPAC Name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine;dihydrochloride
• InChIKey: BZIQAQCLPNZFMH-UHFFFAOYSA-N
• INCHI: 1S/C10H12F3N3.2ClH/c11-10(12,13)8-1-2-9(15-7-8)16-5-3-14-4-6-16;;/h1-2,7,14H,3-6H2;2*1H
• Isomeric SMILES: C1CN(CCN1)C2=NC=C(C=C2)C(F)(F)F.Cl.Cl
• PubChem CID: 19836943
• Molecular Weight: 304.14

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 Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Amine - Hydrochloride - 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: 304.140 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 303.052 Da
• Monoisotopic Mass: 303.052 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 226.000
• 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: 3

XLogP3