Common name
2,2-difluoro-1,3-benzodioxole
IUPAC name
2,2-difluoro-1,3-benzodioxole
SMILES
c1cc2c(cc1)OC(O2)(F)F
Common name
2,2-difluoro-1,3-benzodioxole
IUPAC name
2,2-difluoro-1,3-benzodioxole
SMILES
c1cc2c(cc1)OC(O2)(F)F
INCHI
InChI=1S/C7H4F2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
FORMULA
C7H4F2O2
Common name
2,2-difluoro-1,3-benzodioxole
IUPAC name
2,2-difluoro-1,3-benzodioxole
Molecular weight
158.102
clogP
2.319
clogS
-2.079
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
18.46
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03209 | fludioxonil |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2a4z_ligand_frag_1.mol2 | 2a4z | 1 | -7.07 | c12c(cccc1)OC(O2)(F)F | 11 |
| 3ao4_ligand_frag_0.mol2 | 3ao4 | 0.804348 | -6.89 | c1cccc2c1OCO2 | 9 |
| 3gm0_ligand_frag_0.mol2 | 3gm0 | 0.804348 | -6.86 | O1c2ccccc2OC1 | 9 |
| 1udu_ligand_frag_1.mol2 | 1udu | 0.804348 | -6.81 | c1ccc2OCOc2c1 | 9 |
| 4aze_ligand_frag_4.mol2 | 4aze | 0.804348 | -6.80 | c1cc2c(cc1)OCO2 | 9 |
| 1xoz_ligand_frag_1.mol2 | 1xoz | 0.804348 | -6.75 | c1ccc2OCOc2c1 | 9 |
| 3f7z_ligand_frag_0.mol2 | 3f7z | 0.804348 | -6.75 | C1Oc2c(cccc2)O1 | 9 |
| 4azf_ligand_frag_4.mol2 | 4azf | 0.804348 | -6.72 | c1cc2c(cc1)OCO2 | 9 |
| 4ef6_ligand_frag_0.mol2 | 4ef6 | 0.804348 | -6.70 | c12ccccc1OCO2 | 9 |
100 ,
11
