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2-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptane ditrifluoroacetate - 97%, high purity , CAS No.1810069-99-8
Basic Description
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Alpha-halocarboxylic acids
Alternative Parents
Trialkylamines Azetidines Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Not available
Substituents
Alpha-halocarboxylic acid - Azetidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
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
2,2,2-trifluoroacetic acid;2-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptane
INCHI
InChI=1S/C7H11F3N2.2C2HF3O2/c8-7(9,10)5-12-3-6(4-12)1-11-2-6;2*3-2(4,5)1(6)7/h11H,1-5H2;2*(H,6,7)
InChIKey
KYAICPIFYXJQPZ-UHFFFAOYSA-N
Smiles
C1C2(CN1)CN(C2)CC(F)(F)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
Isomeric SMILES
C1C2(CN1)CN(C2)CC(F)(F)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
PubChem CID
91933795
Molecular Weight
408.2175
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
408.220 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
15
Rotatable Bond Count
1
Exact Mass
408.073 Da
Monoisotopic Mass
408.073 Da
Topological Polar Surface Area
89.900 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
261.000
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
3
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