(Z)-methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate - ≥95% , CAS No.1234321-81-3

CAS: 1234321-81-3 Cat. No.: Z1021317 Molecular Weight: 287.23 PubChem CID: 46836578

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(=CC(=O)OC)CC1=CC(=C(C=C1F)F)F
• IUPAC Name: methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate
• InChIKey: IZFJPBWBAPIUAN-UITAMQMPSA-N
• INCHI: 1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18)/b9-5-
• Isomeric SMILES: CC(=O)N/C(=C\C(=O)OC)/CC1=CC(=C(C=C1F)F)F
• PubChem CID: 46836578
• Molecular Weight: 287.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Fatty acid esters Aryl fluorides Vinylogous amides Methyl esters Enoate esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Fluorobenzene - Aryl fluoride - Aryl halide - Fatty acyl - Acetamide - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 287.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 287.077 Da
• Monoisotopic Mass: 287.077 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 400.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1