[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-methoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine , CAS No.1053657-61-6

CAS: 1053657-61-6 Cat. No.: E974471 Molecular Weight: 361.37 PubChem CID: 50998863

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NNC(=NCC(F)(F)F)CC1=CC=C(C=C1)OC
• IUPAC Name: tert-butyl N-[[C-[(4-methoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]amino]carbamate
• InChIKey: AIQLVZCDZJBKLU-UHFFFAOYSA-N
• INCHI: 1S/C16H22F3N3O3/c1-15(2,3)25-14(23)22-21-13(20-10-16(17,18)19)9-11-5-7-12(24-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,20,21)(H,22,23)
• Isomeric SMILES: CC(C)(C)OC(=O)NNC(=NCC(F)(F)F)CC1=CC=C(C=C1)OC
• PubChem CID: 50998863
• Molecular Weight: 361.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrazinecarboxylic acid esters Amidrazones Propargyl-type 1,3-dipolar organic compounds Amidines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Hydrazinecarboxylic acid ester - Monocyclic benzene moiety - Carboxylic acid amidrazone - Amidine - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organofluoride - Organohalogen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 361.360 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 361.161 Da
• Monoisotopic Mass: 361.161 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 454.000
• 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