1-(4,4,4-Trifluoro-3-oxo-but-1-enyl)-piperidine-4-carboxylic acid - ≥97% , CAS No.379725-83-4

CAS: 379725-83-4 Cat. No.: T948343 Molecular Weight: 251.200

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)/C=C/C(=O)C(F)(F)F
• IUPAC Name: 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylic acid
• InChIKey: JWSHXVSYKMNMBH-ZZXKWVIFSA-N
• INCHI: 1S/C10H12F3NO3/c11-10(12,13)8(15)3-6-14-4-1-7(2-5-14)9(16)17/h3,6-7H,1-2,4-5H2,(H,16,17)/b6-3+
• Molecular Weight: 251.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Vinylogous amides Acryloyl compounds Alpha-haloketones Enones Trialkylamines Amino acids Enamines Carboxylic acids Azacyclic compounds Allylamines Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Alkyl fluorides Organopnictogen compounds Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Alpha-haloketone - Acryloyl-group - Enone - Vinylogous amide - Alpha,beta-unsaturated ketone - Amino acid or derivatives - Ketone - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Enamine - Monocarboxylic acid or derivatives - Allylamine - Azacycle - Organohalogen compound - Alkyl halide - Organic oxide - Organopnictogen compound - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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: 251.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 251.077 Da
• Monoisotopic Mass: 251.077 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1