N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]hydroxylamine , CAS No.866133-93-9

CAS: 866133-93-9 Cat. No.: N967445 Molecular Weight: 275.27 PubChem CID: 1485643

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)NO
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]hydroxylamine
• InChIKey: XHAKOTVIRIUFJP-UHFFFAOYSA-N
• INCHI: 1S/C12H16F3N3O/c1-17-4-6-18(7-5-17)11-3-2-9(12(13,14)15)8-10(11)16-19/h2-3,8,16,19H,4-7H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)NO
• PubChem CID: 1485643
• Molecular Weight: 275.27

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 Trifluoromethylbenzenes 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids Aniline and substituted anilines Arylhydroxamates Dialkylarylamines N-phenylhydroxylamines N-methylpiperazines Trialkylamines N-organohydroxylamines Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Organic oxygen compounds Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - N-phenylhydroxylamine - Dialkylarylamine - Aniline or substituted anilines - Arylhydroxamate - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - N-organohydroxylamine - Azacycle - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - 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: 275.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 275.125 Da
• Monoisotopic Mass: 275.125 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 292.000
• 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