2-Trifluoromethyl-2'-methoxychalcone , CAS No.1309371-03-6

CAS: 1309371-03-6 Cat. No.: T998868 PubChem CID: 53262706

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Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(=O)C=CC2=CC=CC=C2C(F)(F)F
• IUPAC Name: (E)-1-(2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
• InChIKey: BDZOPPCXQXPRKH-ZHACJKMWSA-N
• INCHI: 1S/C17H13F3O2/c1-22-16-9-5-3-7-13(16)15(21)11-10-12-6-2-4-8-14(12)17(18,19)20/h2-11H,1H3/b11-10+
• Isomeric SMILES: COC1=CC=CC=C1C(=O)/C=C/C2=CC=CC=C2C(F)(F)F
• PubChem CID: 53262706

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Cinnamic acids and derivatives Trifluoromethylbenzenes Styrenes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Cinnamic acid or derivatives - Trifluoromethylbenzene - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl ketone - Phenol ether - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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: 306.280 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 306.087 Da
• Monoisotopic Mass: 306.087 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 403.000
• 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