2-[(E)-3-bromoprop-1-enyl]-1,4-difluorobenzene
Formula:C9H7BrF2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
2-[(E)-3-bromoprop-1-enyl]-1,4-difluorobenzene is a drug-like molecule.
| MolName | 2-[(E)-3-bromoprop-1-enyl]-1,4-difluorobenzene |
| MolecularFormula | C9H7BrF2 |
| Smiles | Fc(cc1)cc(/C=C/CBr)c1F |
| InChI | InChI=1S/C9H7BrF2/c10-5-1-2-7-6-8(11)3-4-9(7)12/h1-4,6H,5H2 |
| InChIK | NWGAOGRZSRWIAO-UHFFFAOYSA-N |
| TotalMolweight | 233.055 |
| Molweight | 233.055 |
| MonoisotopicMass | 231.969917 |
| CLogP | 3.3121 |
| CLogS | -3.695 |
| TotalSurfaceArea | 144.85 |
| Druglikeness | -8.7024 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 2-[(E)-3-bromoprop-1-enyl]-1,4-difluorobenzene | 2 - 2-[(E)-3-bromoprop-1-enyl]-1,4-difluorobenzene
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