1,1,1-Trifluoro-3-[(3-methoxypropyl)amino]-2-propanol - ≥90% , CAS No.477858-39-2

CAS: 477858-39-2 Cat. No.: T1269711 Molecular Weight: 201.19

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COCCCNCC(C(F)(F)F)O
• IUPAC Name: 1,1,1-trifluoro-3-(3-methoxypropylamino)propan-2-ol
• InChIKey: HHTGOLFGJZQUDS-UHFFFAOYSA-N
• INCHI: 1S/C7H14F3NO2/c1-13-4-2-3-11-5-6(12)7(8,9)10/h6,11-12H,2-5H2,1H3
• Molecular Weight: 201.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Fluorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Fluorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorohydrins
• Alternative Parents: Secondary alcohols 1,2-aminoalcohols Dialkylamines Dialkyl ethers Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,2-aminoalcohol - Fluorohydrin - Secondary alcohol - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Alcohol - Amine - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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: 201.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 201.098 Da
• Monoisotopic Mass: 201.098 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 129.000
• 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