Common name
1-nitro-3-(trifluoromethyl)benzene
IUPAC name
1-nitro-3-(trifluoromethyl)benzene
SMILES
O=N(=O)c1cccc(c1)C(F)(F)F
Common name
1-nitro-3-(trifluoromethyl)benzene
IUPAC name
1-nitro-3-(trifluoromethyl)benzene
SMILES
O=N(=O)c1cccc(c1)C(F)(F)F
INCHI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
FORMULA
C7H4F3NO2
Common name
1-nitro-3-(trifluoromethyl)benzene
IUPAC name
1-nitro-3-(trifluoromethyl)benzene
Molecular weight
191.107
clogP
1.109
clogS
-2.540
Frequency
0.0007
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00232 | Nitisinone |
|
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | Used as an adjunct to dietary restriction of tyrosine and phenylalanine in the treatment of hereditary tyrosinemia type 1. |
| FDBD02544 | fluorodifen |
|
Herbicide | Herbicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ax6_ligand_1_0.mol2 | 2ax6 | 0.785714 | -7.42 | c1(ccccc1N(=O)=O)C(F)(F)F | 13 |
| 3b68_ligand_1_5.mol2 | 3b68 | 0.785714 | -7.39 | c1cc(c(cc1)N(=O)=O)C(F)(F)F | 13 |
| 2ax9_ligand_1_2.mol2 | 2ax9 | 0.785714 | -7.37 | c1cc(c(cc1)N(=O)=O)C(F)(F)F | 13 |
| 3b67_ligand_1_0.mol2 | 3b67 | 0.785714 | -7.26 | FC(F)(F)c1ccccc1N(=O)=O | 13 |
| 1bm7_ligand_2_2.mol2 | 1bm7 | 0.763158 | -6.96 | Nc1cccc(C(F)(F)F)c1 | 11 |
| 4bo3_ligand_2_3.mol2 | 4bo3 | 0.763158 | -6.89 | FC(F)(F)c1cc(ccc1)N | 11 |
| 5dq8_ligand_2_2.mol2 | 5dq8 | 0.763158 | -6.70 | Nc1cc(ccc1)C(F)(F)F | 11 |
| 2pow_ligand_1_1.mol2 | 2pow | 0.763158 | -6.46 | c1cc(cc(c1)C(F)(F)F)N | 11 |
| 2pix_ligand_2_2.mol2 | 2pix | 0.763158 | -6.37 | Nc1cc(C(F)(F)F)ccc1 | 11 |
| 4deb_ligand_2_13.mol2 | 4deb | 0.763158 | -6.37 | c1(cccc(c1)C(F)(F)F)N | 11 |
101 ,
11
