1,1,1-Trifluoro-3-(pyrrolidin-1-yl)propan-2-ol - ≥98% , CAS No.959045-77-3

CAS: 959045-77-3 Cat. No.: T1310568 Molecular Weight: 183.17 PubChem CID: 558507

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)CC(C(F)(F)F)O
• IUPAC Name: 1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-ol
• InChIKey: NFDYPZXRSNWUHC-UHFFFAOYSA-N
• INCHI: 1S/C7H12F3NO/c8-7(9,10)6(12)5-11-3-1-2-4-11/h6,12H,1-5H2
• Isomeric SMILES: C1CCN(C1)CC(C(F)(F)F)O
• PubChem CID: 558507
• Molecular Weight: 183.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Trialkylamines Secondary alcohols Fluorohydrins 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-alkylpyrrolidine - 1,2-aminoalcohol - Fluorohydrin - Halohydrin - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine 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

• Molecular Weight: 183.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 183.087 Da
• Monoisotopic Mass: 183.087 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 142.000
• 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