Tert-butyl 4-(4-bromo-2-fluorobenzyl)piperazine-1-carboxylate , CAS No.1260809-13-9

CAS: 1260809-13-9 Cat. No.: T987379 Molecular Weight: 373.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C=C(C=C2)Br)F
• IUPAC Name: tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate
• InChIKey: JSTXYHOTCNCFHD-UHFFFAOYSA-N
• INCHI: 1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18/h4-5,10H,6-9,11H2,1-3H3
• Molecular Weight: 373.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Benzylamines Phenylmethylamines Aralkylamines Bromobenzenes Fluorobenzenes N-alkylpiperazines Aryl fluorides Aryl bromides Carbamate esters Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - Benzylamine - Phenylmethylamine - Bromobenzene - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl halide - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl bromide - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 373.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 372.085 Da
• Monoisotopic Mass: 372.085 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 381.000
• 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