Chemical : (1E,2E)-N-[(Pentafluorophenyl)methoxy]but-2-en-1-imine
Casrn : 932710-52-6 |
MolName : (1E,2E)-N-[(Pentafluorophenyl)methoxy]but-2-en-1-imine |
MolecularFormula : C11H8NOF5 |
Smiles : C/C=C/C=N/OCc(c(F)c(c(F)c1F)F)c1F |
InChI : InChI=1S/C11H8F5NO/c1-2-3-4-17-18-5-6-7(12)9(14)11(16)10(15)8(6)13/h2-4H,5H2,1H3 |
InChIK : QNPFFCQTVXPCLD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 522277e5be9333ec |
TotalMolweight : 265.181 |
Molweight : 265.181 |
MonoisotopicMass : 265.052604 |
CLogP : 3.2416 |
CLogS : -4.276 |
H Acceptors : 2 |
TotalSurfaceArea : 192.29 |
Relative PSA : 0.11186 |
PolarSurfaceArea : 21.59 |
Druglikeness : -3.5787 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.66667 |
Molecula Flexibility : 0.39536 |
Molecular Complexity : 0.70595 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |