Common name
(S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol
IUPAC name
(S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol
SMILES
c1(c(cc(cc1)O)C(F)(F)F)[C@H](C(C)C)O
Common name
(S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol
IUPAC name
(S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol
SMILES
c1(c(cc(cc1)O)C(F)(F)F)[C@H](C(C)C)O
INCHI
1S/C11H13F3O2/c1-6(2)10(16)8-4-3-7(15)5-9(8)11(12,13)14/h3-6,10,15-16H,1-2H3/t10-/m0/s1
FORMULA
C11H13F3O2
Common name
(S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol
IUPAC name
(S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol
Molecular weight
234.215
clogP
2.964
clogS
-2.558
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03066 | ipfentrifluconazole |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xnp_ligand_3_5.mol2 | 2xnp | 0.672727 | -6.57 | [C@@H](C)(c1ccccc1C(F)(F)F)O | 13 |
| 2xnm_ligand_3_4.mol2 | 2xnm | 0.672727 | -6.54 | O[C@H](C)c1ccccc1C(F)(F)F | 13 |
| 2xnn_ligand_3_2.mol2 | 2xnn | 0.672727 | -6.24 | c1(ccccc1C(F)(F)F)[C@@H](C)O | 13 |
| 4lch_ligand_1_5.mol2 | 4lch | 0.563636 | -6.59 | CC(O)(C)c1ccc(cc1)O | 11 |
100 ,
11
