1-(2-Nitro-4-(trifluoromethyl)phenyl)piperazine hydrochloride - ≥95% , CAS No.470472-16-3

CAS: 470472-16-3 Cat. No.: N958123 Molecular Weight: 311.690 EC Number: 102-628-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-].Cl
• IUPAC Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
• InChIKey: HMCNERKLDYVVHH-UHFFFAOYSA-N
• INCHI: 1S/C11H12F3N3O2.ClH/c12-11(13,14)8-1-2-9(10(7-8)17(18)19)16-5-3-15-4-6-16;/h1-2,7,15H,3-6H2;1H
• Molecular Weight: 311.690

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 Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Dialkylamines Organic oxoazanium compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Hydrochloride - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - 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: 311.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 311.065 Da
• Monoisotopic Mass: 311.065 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 326.000
• 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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