CYFLUTHRIN

ID: ALA2104608

Cas Number: 68359-37-5

PubChem CID: 104926

Product Number: C109857, Order Now?

Max Phase: Unknown

Molecular Formula: C22H18Cl2FNO3

Molecular Weight: 434.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cyfoxylate | BAY VL 1704 | BAY-VL-1704 | FCR-1272 | CYFLUTHRIN|68359-37-5|Cyfoxylate|Baythroid|Responsar|Syfrutrin|Solfac|Baythroid H|Eulan SP|Tempo 2|Cyfluthine|Bay-fcr 1272|Cyfluthrin [BAN]|BAY-VI 1704|FCR 1272|FCR 4545|BAY VL 1704|beta-Cyfluthrin solution|SCM2QLZ6S0|CHEBI:4034|[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate|DTXSID5035957|BAY-VL-1704|Cyfluthrin (BAN)|FCR-1272|(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(Show More⌵

Canonical SMILES:  CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

Standard InChI Key:  QQODLKZGRKWIFG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.7500    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    1.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500    0.6333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    1.8083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -2.1542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  2  1  0
  6  4  1  0
  7 11  2  0
  8  5  2  0
  9 13  3  0
 10 12  1  0
 11 10  1  0
 12  6  1  0
 13 12  1  0
 14  7  1  0
 15  4  2  0
 16 18  2  0
 17 10  2  0
 18 17  1  0
 19  1  1  0
 20  1  1  0
 21  8  1  0
 22  8  1  0
 23 14  1  0
 24 16  1  0
 25 23  2  0
 26 23  1  0
 27 25  1  0
 28 26  2  0
 29 28  1  0
  3  2  1  0
  7 16  1  0
 27 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2104608

   β-Cyfluthrin

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.29

Molecular Weight (Monoisotopic): 433.0648

AlogP: 6.32

#Rotatable Bonds: 6

Polar Surface Area: 59.32

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.49

CX Basic pKa: ┄

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 0.01

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. Vayias BJ, Athanassiou CG, Buchelos CT..  (2006)  Evaluation of three diatomaceous earth and one natural pyrethrum formulations against pupae of Tribolium confusum DuVal (Coleoptera: Tenebrionidae) on wheat and flour,  25  (8): [10.1016/j.cropro.2005.10.011]

3. Kroschel J, Zegarra O..  (2010)  Attract-and-kill: a new strategy for the management of the potato tuber moths Phthorimaea operculella (Zeller) and Symmetrischema tangolias (Gyen) in potato: laboratory experiments towards optimising pheromone and insecticide concentration.,  66  (5): [PMID:20063267] [10.1002/ps.1898]

4. Bruck DJ, Bolda M, Tanigoshi L, Klick J, Kleiber J, DeFrancesco J, Gerdeman B, Spitler H..  (2011)  Laboratory and field comparisons of insecticides to reduce infestation of Drosophila suzukii in berry crops.,  67  (11): [PMID:21800409] [10.1002/ps.2242]

5. PubChem BioAssay data set, 

6. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification