(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl chloride
Formula:C10H6O2ClF3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl chloride is a drug-like molecule.
| MolName | (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl chloride |
| MolecularFormula | C10H6O2ClF3 |
| Smiles | O=C(/C=C/c(cc1)ccc1OC(F)(F)F)Cl |
| InChI | InChI=1S/C10H6ClF3O2/c11-9(15)6-3-7-1-4-8(5-2-7)16-10(12,13)14/h1-6H |
| InChIK | CPPPIWVKTNRQFF-UHFFFAOYSA-N |
| TotalMolweight | 250.603 |
| Molweight | 250.603 |
| MonoisotopicMass | 250.000841 |
| CLogP | 2.9548 |
| CLogS | -3.098 |
| H Acceptors | 2 |
| TotalSurfaceArea | 172.39 |
| Relative PSA | 0.13365 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -17.765 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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