[3-(Trifluoromethyl)pyrrolidin-3-yl]methanol - ≥95% , CAS No.217096-40-7

CAS: 217096-40-7 Cat. No.: T1032116 PubChem CID: 53414539

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CNCC1(CO)C(F)(F)F
• IUPAC Name: [3-(trifluoromethyl)pyrrolidin-3-yl]methanol
• InChIKey: PEQFBLZKNOHWSY-UHFFFAOYSA-N
• INCHI: 1S/C6H10F3NO/c7-6(8,9)5(4-11)1-2-10-3-5/h10-11H,1-4H2
• Isómeros SMILES: C1CNCC1(CO)C(F)(F)F
• PubChem CID: 53414539

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: 1,3-aminoalcohols Dialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-aminoalcohol - Pyrrolidine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 169.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 169.071 Da
• Monoisotopic Mass: 169.071 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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: 1