Common name
2,2,2-trifluoroethyl N-methylcarbamate
IUPAC name
2,2,2-trifluoroethyl N-methylcarbamate
SMILES
CNC(=O)OCC(F)(F)F
Common name
2,2,2-trifluoroethyl N-methylcarbamate
IUPAC name
2,2,2-trifluoroethyl N-methylcarbamate
SMILES
CNC(=O)OCC(F)(F)F
INCHI
InChI=1S/C4H6F3NO2/c1-8-3(9)10-2-4(5,6)7/h2H2,1H3,(H,8,9)
FORMULA
C4H6F3NO2
Common name
2,2,2-trifluoroethyl N-methylcarbamate
IUPAC name
2,2,2-trifluoroethyl N-methylcarbamate
Molecular weight
157.091
clogP
0.660
clogS
-1.286
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03040 | tolprocarb |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aux_ligand_3_64.mol2 | 2aux | 0.678571 | -5.60 | CNC(=O)OCC | 7 |
| 4djo_ligand_3_439.mol2 | 4djo | 0.678571 | -5.59 | CNC(=O)OCC | 7 |
| 1yt7_ligand_3_143.mol2 | 1yt7 | 0.678571 | -5.55 | CNC(=O)OCC | 7 |
| 4djq_ligand_3_357.mol2 | 4djq | 0.678571 | -5.52 | CCOC(=O)NC | 7 |
| 3hhu_ligand_2_0.mol2 | 3hhu | 0.678571 | -5.36 | CCOC(=O)NC | 7 |
| 2fs9_ligand_2_39.mol2 | 2fs9 | 0.678571 | -5.35 | CNC(=O)OCC | 7 |
| 1a7x_ligand_3_97.mol2 | 1a7x | 0.678571 | -5.09 | C(C)OC(=O)NC | 7 |
| 1zsr_ligand_2_0.mol2 | 1zsr | 0.655172 | -6.54 | CNC(=O)OC(C)(C)C | 9 |
| 1zsf_ligand_2_0.mol2 | 1zsf | 0.655172 | -6.53 | CNC(=O)OC(C)(C)C | 9 |
105 ,
11
