(E)-4-bromo-4,4-difluorobut-2-en-1-ol
Formula:C4H5OBrF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-bromo-4,4-difluorobut-2-en-1-ol is a drug-like molecule.
| MolName | (E)-4-bromo-4,4-difluorobut-2-en-1-ol |
| MolecularFormula | C4H5OBrF2 |
| Smiles | OC/C=C/C(F)(F)Br |
| InChI | InChI=1S/C4H5BrF2O/c5-4(6,7)2-1-3-8/h1-2,8H,3H2 |
| InChIK | OVDKXSKRPFFYMN-UHFFFAOYSA-N |
| TotalMolweight | 186.983 |
| Molweight | 186.983 |
| MonoisotopicMass | 185.949182 |
| CLogP | 1.8037 |
| CLogS | -2.33 |
| H Acceptors | 1 |
| H Donors | 1 |
| TotalSurfaceArea | 101.85 |
| Relative PSA | 0.12862 |
| PolarSurfaceArea | 20.23 |
| Druglikeness | -10.394 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 8 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| StereoCon |
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1 - (E)-4-bromo-4,4-difluorobut-2-en-1-ol | 2 - (E)-4-bromo-4,4-difluorobut-2-en-1-ol
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