2,2,2-trifluoroethyl N-[3-(1H-imidazol-1-yl)propyl]carbamate - ≥95% , CAS No.1197509-07-1

CAS: 1197509-07-1 Cat. No.: T948496 Molecular Weight: 251.2 PubChem CID: 45792043

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)CCCNC(=O)OCC(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl N-(3-imidazol-1-ylpropyl)carbamate
• InChIKey: DZCDRXOBROHYRI-UHFFFAOYSA-N
• INCHI: 1S/C9H12F3N3O2/c10-9(11,12)6-17-8(16)14-2-1-4-15-5-3-13-7-15/h3,5,7H,1-2,4,6H2,(H,14,16)
• Isomeric SMILES: C1=CN(C=N1)CCCNC(=O)OCC(F)(F)F
• PubChem CID: 45792043
• Molecular Weight: 251.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Carbamic acid ester - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: 251.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 251.088 Da
• Monoisotopic Mass: 251.088 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 248.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1