3-(Trifluoroacetamido)pyrrolidine Hydrochloride - ≥98% , CAS No.84424-06-6

CAS: 84424-06-6 Cat. No.: T404993 Molecular Weight: 218.6 EC Number: 671-700-7 PubChem CID: 2760698

GRADE & PURITY ≥98%

Synonyms

2,2,2-trifluoro-N-(3-pyrrolidinyl)acetamide hydrochloride | MFCD01090944 | SCHEMBL1027224 | AKOS015849697 | 3-(trifluoroacetamido)pyrrolidine hydrochloride, AldrichCPR | FT-0734013 | 2,2,2-trifluoro-N-(pyrrolidin-3-yl)acetamidehydrochloride | 3-trifluoroa

Storage

Argon charged,Room temperature

Specifications

Synonyms

2, 2, 2-trifluoro-N-(3-pyrrolidinyl)acetamide hydrochloride | MFCD01090944 | SCHEMBL1027224 | AKOS015849697 | 3-(trifluoroacetamido)pyrrolidine hydrochloride, AldrichCPR | FT-0734013 | 2, 2, 2-trifluoro-N-(pyrrolidin-3-yl)acetamidehydrochloride | 3-trifluoroa

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761581
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761581
• Canonical Smiles: C1CNCC1NC(=O)C(F)(F)F.Cl
• IUPAC Name: 2,2,2-trifluoro-N-pyrrolidin-3-ylacetamide;hydrochloride
• InChIKey: CMZSIQCZAFAEDH-UHFFFAOYSA-N
• INCHI: 1S/C6H9F3N2O.ClH/c7-6(8,9)5(12)11-4-1-2-10-3-4;/h4,10H,1-3H2,(H,11,12);1H
• Isomeric SMILES: C1CNCC1NC(=O)C(F)(F)F.Cl
• Alternate CAS: 115445-31-3
• PubChem CID: 2760698
• Molecular Weight: 218.6
• Reaxy-Rn: 13649457

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Alkyl fluoride - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 194 °C
• Molecular Weight: 218.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 218.043 Da
• Monoisotopic Mass: 218.043 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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