Common name
(NE)-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
IUPAC name
(NE)-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
SMILES
C/C(=N\O)/c1cc(ccc1)C(F)(F)F
Common name
(NE)-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
IUPAC name
(NE)-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
SMILES
C/C(=N\O)/c1cc(ccc1)C(F)(F)F
INCHI
InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3/b13-6+
FORMULA
C9H8F3NO
Common name
(NE)-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
IUPAC name
(NE)-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydroxylamine
Molecular weight
203.161
clogP
2.896
clogS
-2.589
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
32.59
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02989 | trifloxystrobin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xnp_ligand_3_5.mol2 | 2xnp | 0.588235 | -6.57 | [C@@H](C)(c1ccccc1C(F)(F)F)O | 13 |
| 2xnm_ligand_3_4.mol2 | 2xnm | 0.588235 | -6.54 | O[C@H](C)c1ccccc1C(F)(F)F | 13 |
| 2xnn_ligand_3_2.mol2 | 2xnn | 0.588235 | -6.24 | c1(ccccc1C(F)(F)F)[C@@H](C)O | 13 |
| 2r2m_ligand_2_43.mol2 | 2r2m | 0.568182 | -6.52 | c1cc(ccc1)C(F)(F)C | 10 |
| 3gs7_ligand_2_4.mol2 | 3gs7 | 0.545455 | -6.66 | c1ccccc1/C=N\O | 9 |
| 1yt9_ligand_1_13.mol2 | 1yt9 | 0.545455 | -6.56 | N(=C\c1ccccc1)/O | 9 |
311 ,
32
