2,2,3,3-tetrafluoropropyl (E)-4-anilino-4-oxobut-2-enoate
Formula:C13H11NO3F4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,2,3,3-tetrafluoropropyl (E)-4-anilino-4-oxobut-2-enoate is a drug-like molecule.
| MolName | 2,2,3,3-tetrafluoropropyl (E)-4-anilino-4-oxobut-2-enoate |
| MolecularFormula | C13H11NO3F4 |
| Smiles | O=C(/C=C/C(OCC(C(F)F)(F)F)=O)Nc1ccccc1 |
| InChI | InChI=1S/C13H11F4NO3/c14-12(15)13(16,17)8-21-11(20)7-6-10(19)18-9-4-2-1-3-5-9/h1-7,12H,8H2,(H,18,19) |
| InChIK | HFJLVSDUICHEAS-UHFFFAOYSA-N |
| TotalMolweight | 305.226 |
| Molweight | 305.226 |
| MonoisotopicMass | 305.067506 |
| CLogP | 2.0546 |
| CLogS | -3.362 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 218.79 |
| Relative PSA | 0.21729 |
| PolarSurfaceArea | 55.4 |
| Druglikeness | -15.051 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2,2,3,3-tetrafluoropropyl (E)-4-anilino-4-oxobut-2-enoate | 2 - 2,2,3,3-tetrafluoropropyl (E)-4-anilino-4-oxobut-2-enoate
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