1-(4-Fluorophenyl)-4-(2-propynyl)piperazine - ≥90% , CAS No.861206-49-7

CAS: 861206-49-7 Cat. No.: F1000050 Molecular Weight: 218.27 PubChem CID: 3814040

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C#CCN1CCN(CC1)C2=CC=C(C=C2)F
• IUPAC Name: 1-(4-fluorophenyl)-4-prop-2-ynylpiperazine
• InChIKey: NCKAHDKFQUGVKS-UHFFFAOYSA-N
• INCHI: 1S/C13H15FN2/c1-2-7-15-8-10-16(11-9-15)13-5-3-12(14)4-6-13/h1,3-6H,7-11H2
• Isomeric SMILES: C#CCN1CCN(CC1)C2=CC=C(C=C2)F
• PubChem CID: 3814040
• Molecular Weight: 218.27

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Fluorobenzenes Aryl fluorides Trialkylamines Azacyclic compounds Acetylides Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Acetylide - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 218.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.122 Da
• Monoisotopic Mass: 218.122 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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