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(2S)-pyrrolidine-2-carbonitrile trifluoroacetate - 97%, high purity , CAS No.473797-71-6
Basic Description
Synonyms
473797-71-6 | (2S)-pyrrolidine-2-carbonitrile trifluoroacetate | (S)-2-Cyanopyrrolidine tfa | (2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid | (S)-Pyrrolidine-2-carbonitrile 2,2,2-trifluoroacetate | MFCD23703601 | SCHEMBL5414157 | AMY34394 | AKOS027338640 | AS-
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrrolidines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrolidines
Alternative Parents
Alpha-halocarboxylic acids Alpha-aminonitriles 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 - Alpha-halocarboxylic acid or derivatives - Pyrrolidine - Alpha-aminonitrile - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
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
(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
INCHI
InChI=1S/C5H8N2.C2HF3O2/c6-4-5-2-1-3-7-5;3-2(4,5)1(6)7/h5,7H,1-3H2;(H,6,7)/t5-;/m0./s1
InChIKey
QROMHLFLMYDBEQ-JEDNCBNOSA-N
Smiles
C1CC(NC1)C#N.C(=O)(C(F)(F)F)O
Isomeric SMILES
C1C[C@H](NC1)C#N.C(=O)(C(F)(F)F)O
PubChem CID
21080203
Molecular Weight
210.156
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
210.150 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
0
Exact Mass
210.062 Da
Monoisotopic Mass
210.062 Da
Topological Polar Surface Area
73.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
183.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
2
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