1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine Hydrochloride , CAS No.298703-18-1

CAS: 298703-18-1 Cat. No.: M1005874 Molecular Weight: 325.72 PubChem CID: 2860723

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-].Cl
• IUPAC Name: 1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
• InChIKey: JPGOHCVWKGBVBS-UHFFFAOYSA-N
• INCHI: 1S/C12H14F3N3O2.ClH/c1-16-4-6-17(7-5-16)10-3-2-9(12(13,14)15)8-11(10)18(19)20;/h2-3,8H,4-7H2,1H3;1H
• Isomeric SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-].Cl
• PubChem CID: 2860723
• Molecular Weight: 325.72

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 Trifluoromethylbenzenes Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds N-methylpiperazines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrochlorides Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organofluoride - Alkyl halide - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Hydrochloride - Amine - 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: 325.710 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 325.08 Da
• Monoisotopic Mass: 325.08 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 351.000
• 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: 2

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