1-Chloro-3-{4-[3-(trifluoromethyl)phenyl]piperazino}-2-propanol - ≥90% , CAS No.578742-26-4

CAS: 578742-26-4 Cat. No.: C937310 Peso molecular: 322.76 PubChem CID: 3801533

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC(CCl)O)C2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: 1-chloro-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
• InChIKey: XMLHXOJURDTKRY-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClF3N2O/c15-9-13(21)10-19-4-6-20(7-5-19)12-3-1-2-11(8-12)14(16,17)18/h1-3,8,13,21H,4-7,9-10H2
• Isómeros SMILES: C1CN(CCN1CC(CCl)O)C2=CC=CC(=C2)C(F)(F)F
• PubChem CID: 3801533
• Peso molecular: 322.76

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-alkylpiperazines Trialkylamines Secondary alcohols Chlorohydrins 1,2-aminoalcohols Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Secondary alcohol - Chlorohydrin - Halohydrin - Azacycle - Alcohol - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Alkyl chloride - Hydrocarbon derivative - 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: 322.750 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 322.106 Da
• Monoisotopic Mass: 322.106 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1