3-(Cyclohexylamino)-1,1,1-trifluoropropan-2-ol - ≥90% , CAS No.478050-18-9

CAS: 478050-18-9 Cat. No.: C946322 Molecular Weight: 211.23 PubChem CID: 3454746

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)NCC(C(F)(F)F)O
• IUPAC Name: 3-(cyclohexylamino)-1,1,1-trifluoropropan-2-ol
• InChIKey: FQOQFPFCGXFDOA-UHFFFAOYSA-N
• INCHI: 1S/C9H16F3NO/c10-9(11,12)8(14)6-13-7-4-2-1-3-5-7/h7-8,13-14H,1-6H2
• Isomeric SMILES: C1CCC(CC1)NCC(C(F)(F)F)O
• PubChem CID: 3454746
• Molecular Weight: 211.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Cyclohexylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Cyclohexylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylamines
• Alternative Parents: Secondary alcohols Fluorohydrins 1,2-aminoalcohols Dialkylamines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexylamine - 1,2-aminoalcohol - Secondary alcohol - Fluorohydrin - Halohydrin - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine 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: 211.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.118 Da
• Monoisotopic Mass: 211.118 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 166.000
• 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