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1-Boc-4-(2，2，2-trifluoroethyl)piperazine - ≥97%, high purity , CAS No.692058-21-2
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
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
N-alkylpiperazines Carbamate esters Trialkylamines Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperazine-1-carboxylic acid - N-alkylpiperazine - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aliphatic 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.
Names and Identifiers
IUPAC Name
tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
INCHI
InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14/h4-8H2,1-3H3
InChIKey
YCMAOUJIMAOLCO-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCN(CC1)CC(F)(F)F
Isomeric SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC(F)(F)F
PubChem CID
16748694
Molecular Weight
268.28
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
268.280 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
3
Exact Mass
268.14 Da
Monoisotopic Mass
268.14 Da
Topological Polar Surface Area
32.800 Ų
Heavy Atom Count
18
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
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