Flufiprole - ≥95% , CAS No.704886-18-0

CAS: 704886-18-0 Cat. No.: F1004274 Molecular Weight: 491.24 PubChem CID: 56841657

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=C)CNC1=C(C(=NN1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C#N)S(=O)C(F)(F)F
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylprop-2-enylamino)-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
• InChIKey: HVQHXBNMBZJPLK-UHFFFAOYSA-N
• INCHI: 1S/C16H10Cl2F6N4OS/c1-7(2)6-26-14-13(30(29)16(22,23)24)11(5-25)27-28(14)12-9(17)3-8(4-10(12)18)15(19,20)21/h3-4,26H,1,6H2,2H3
• Isomeric SMILES: CC(=C)CNC1=C(C(=NN1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C#N)S(=O)C(F)(F)F
• PubChem CID: 56841657
• Molecular Weight: 491.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Trifluoromethylbenzenes Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Trihalomethanes Sulfoxides Sulfinyl compounds Nitriles Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Sulfoxide - Trihalomethane - Azacycle - Sulfinyl compound - Carbonitrile - Nitrile - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Halomethane - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 491.200 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 489.986 Da
• Monoisotopic Mass: 489.986 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 715.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1