Flutianil - ≥95% , CAS No.958647-10-4

CAS: 958647-10-4 Cat. No.: F1294448 Fórmula: C₁₉H₁₄F₄N₂OS₂ Peso molecular: 426.45 Número EC: 812-888-4 PubChem CID: 44151818

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

COC1=CC=CC=C1N2CCSC2=C(C#N)SC3=C(C=CC(=C3)C(F)(F)F)F

IUPAC Name

(2Z)-2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-2-[3-(2-methoxyphenyl)-1,3-thiazolidin-2-ylidene]acetonitrile

InChIKey

KGXUEPOHGFWQKF-ZCXUNETKSA-N

INCHI

1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17-

Isómeros SMILES

COC1=CC=CC=C1N\2CCS/C2=C(/C#N)\SC3=C(C=CC(=C3)C(F)(F)F)F

PubChem CID

44151818

Peso molecular

426.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Methoxyanilines Anisoles Aryl thioethers Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Fluorobenzenes Aryl fluorides Thiazolidines Thioenol ethers Nitriles Azacyclic compounds Sulfenyl compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Methoxyaniline - Anisole - Phenoxy compound - Aryl thioether - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Thiazolidine - Thioenolether - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Ether - Carbonitrile - Nitrile - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: aromatic ether - aryl sulfide - nitrile - monofluorobenzenes - (trifluoromethyl)benzenes - thiazolidines

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

Propiedades químicas y físicas

• Peso molecular: 426.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 426.048 Da
• Monoisotopic Mass: 426.048 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 633.000
• 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