Common name
2,2,2-trifluoroacetamide
IUPAC name
2,2,2-trifluoroacetamide
SMILES
O=C(N)C(F)(F)F
Common name
2,2,2-trifluoroacetamide
IUPAC name
2,2,2-trifluoroacetamide
SMILES
O=C(N)C(F)(F)F
INCHI
InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
FORMULA
C2H2F3NO
Common name
2,2,2-trifluoroacetamide
IUPAC name
2,2,2-trifluoroacetamide
Molecular weight
113.039
clogP
0.687
clogS
-0.298
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00266 | Valrubicin |
|
Antineoplastic Agents; Antineoplastic and Immunomodulating Agents; Cytotoxic Antibiotics and Related Substances; Anthracyclines and Related Substances; | For the treatment of cancer of the bladder. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_1_7.mol2 | 1ela | 1 | -5.91 | C(F)(F)(F)C(=O)N | 7 |
| 1eld_ligand_1_0.mol2 | 1eld | 1 | -5.82 | C(=O)(N)C(F)(F)F | 7 |
| 1ele_ligand_1_0.mol2 | 1ele | 1 | -5.81 | C(F)(F)(F)C(=O)N | 7 |
| 1bma_ligand_1_0.mol2 | 1bma | 1 | -5.80 | C(F)(F)(F)C(=O)N | 7 |
| 2cng_ligand_1_6.mol2 | 2cng | 1 | -5.35 | NC(=O)C(F)(F)F | 7 |
| 1elc_ligand_1_10.mol2 | 1elc | 1 | -5.30 | C(F)(F)(F)C(=O)N | 7 |
| 1elb_ligand_1_0.mol2 | 1elb | 1 | -5.29 | C(=O)(N)C(F)(F)F | 7 |
| 1ct8_ligand_1_10.mol2 | 1ct8 | 1 | -5.06 | NC(=O)C(F)(F)F | 7 |
| 4v25_ligand_1_7.mol2 | 4v25 | 1 | -4.87 | C(F)(F)C(=O)N | 6 |
| 1ela_ligand_2_6.mol2 | 1ela | 0.8 | -6.00 | CNC(=O)C(F)(F)F | 8 |
4043 ,
405
