tert-Butyl 4-(4-cyano-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate , CAS No.1208089-38-6

CAS: 1208089-38-6 Cat. No.: T998875 Molecular Weight: 355.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C#N)C(F)(F)F
• IUPAC Name: tert-butyl 4-[4-cyano-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• InChIKey: BTWYPRBHKFEHRA-UHFFFAOYSA-N
• INCHI: 1S/C17H20F3N3O2/c1-16(2,3)25-15(24)23-8-6-22(7-9-23)14-5-4-12(11-21)10-13(14)17(18,19)20/h4-5,10H,6-9H2,1-3H3
• Molecular Weight: 355.350

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 Piperazine carboxylic acids Dialkylarylamines Benzonitriles Aniline and substituted anilines Carbamate esters Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Piperazine-1-carboxylic acid - Benzonitrile - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary amine - Carbonitrile - Nitrile - Azacycle - Cyanide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - 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: 355.350 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 355.151 Da
• Monoisotopic Mass: 355.151 Da
• Topological Polar Surface Area: 56.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 527.000
• 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