Flumetralin - analytical standard , CAS No.62924-70-3

CAS: 62924-70-3 Cat. No.: F114602 Molecular Weight: 421.73 Beilstein Registry Number: 2956801 EC Number: 613-108-3

GRADE & PURITY Analytical standard

Synonyms

FLUMETRALIN|62924-70-3|Premier|Prime+|Flumetraline|Flumetalin|CGA-41065|N-(2-Chloro-6-fluorobenzyl)-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline|N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline|CGA 41065;Premier|FF3TSN8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FLUMETRALIN | 62924-70-3 | Premier | Prime+ | Flumetraline | Flumetalin | CGA-41065 | N-(2-Chloro-6-fluorobenzyl)-N-ethyl-2, 6-dinitro-4-(trifluoromethyl)aniline | N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2, 6-dinitro-4-(trifluoromethyl)aniline | CGA 41065;Premier | FF3TSN8

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
• InChIKey: PWNAWOCHVWERAR-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3
• Isomeric SMILES: CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Molecular Weight: 421.73
• Beilstein: 2956801
• Reaxy-Rn: 2956801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2956801&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dinitroanilines Trifluoromethylbenzenes Nitrobenzenes Benzylamines Dialkylarylamines Nitroaromatic compounds Aralkylamines Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkyl fluorides Organochlorides Organofluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Dinitroaniline - Trifluoromethylbenzene - Nitrobenzene - Benzylamine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Fluorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• External Descriptors: Pesticides

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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): >100°C
• Molecular Weight: 421.730 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 421.045 Da
• Monoisotopic Mass: 421.045 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 548.000
• 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

References

1. Zheng Feng, Peng Zhang, Xue Yang, Xiaowei Guo, Jiamin Yu, Liangguang Du, Jimin Shao, Hui Liang, Hong Jiang.  (2024)  Simultaneous detection of two pesticide residues in tobacco leaves using SiO2@Ag-SERS substrate and portable Raman spectrometer.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106461]