IUPAC name
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILES
CCOCn1c(c2ccc(cc2)Cl)c(C#N)c(c1C(F)(F)F)Br
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
chlorfenapyr
IUPAC name
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILES
CCOCn1c(c2ccc(cc2)Cl)c(C#N)c(c1C(F)(F)F)Br
INCHI
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
FORMULA
C15H11BrClF3N2O
Common name
chlorfenapyr
IUPAC name
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
Molecular weight
407.613
clogP
5.123
clogS
-5.987
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
37.95
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00168 | methoxyethane |
|
CCOC | 0.0254 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF04742 | 4-bromo-1-methylpyrrole-3-carbonitrile |
|
CN1C=C(C(=C1)C#N)Br | 0.0003 |
| FDBF04743 | (2S)-4-bromo-2-(4-chlorocyclohexa-2,5-dien-1-yl)-2H-pyrrol-1-ium-3-carbonitrile |
|
[H][N]1=CC(Br)=C(C#N)C1C1C=CC(Cl)C=C1 | 0.0003 |
| FDBF04745 | 4-bromo-1-(hydroxymethyl)pyrrole-3-carbonitrile |
|
C(N1C=C(C(=C1)C#N)Br)O | 0.0003 |
| FDBF04747 | 4-bromo-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile |
|
CN1C(=C(C(=C1)C#N)Br)C(F)(F)F | 0.0003 |
| FDBF04748 | 4-bromo-1-(hydroxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile |
|
C(N1C(=C(C(=C1)C#N)Br)C(F)(F)F)O | 0.0003 |
| FDBF04749 | 4-bromo-2H-pyrrol-1-ium-3-carbonitrile |
|
[H][N]1=CC(Br)=C(C1)C#N | 0.0003 |
12 ,
2
