3-(4-Methylpiperazin-1-YL)-5-(trifluoromethyl)aniline - ≥95% , CAS No.641571-21-3

CAS: 641571-21-3 Cat. No.: M1057503 Peso molecular: 259.269 PubChem CID: 18543044

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C2=CC(=CC(=C2)N)C(F)(F)F
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
• InChIKey: QMQZJKBZHXMSNK-UHFFFAOYSA-N
• INCHI: 1S/C12H16F3N3/c1-17-2-4-18(5-3-17)11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,2-5,16H2,1H3
• Isómeros SMILES: CN1CCN(CC1)C2=CC(=CC(=C2)N)C(F)(F)F
• PubChem CID: 18543044
• Peso molecular: 259.269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Trifluoromethylbenzenes Dialkylarylamines Aniline and substituted anilines N-methylpiperazines Trialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 259.269 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 259.13 Da
• Monoisotopic Mass: 259.13 Da
• Topological Polar Surface Area: 32.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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