Flutianil - ≥95% , CAS No.958647-10-4

CAS: 958647-10-4 Cat. No.: F1294448 Molecular Weight: 426.45 EC Number: 812-888-4 PubChem CID: 44151818

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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-
• Isomeric SMILES: COC1=CC=CC=C1N\2CCS/C2=C(/C#N)\SC3=C(C=CC(=C3)C(F)(F)F)F
• PubChem CID: 44151818
• Molecular Weight: 426.45

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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