Chemical : (1E)-N-(Pentafluorophenyl)-1-phenylethan-1-imine
Casrn : 86769-22-4 |
MolName : (1E)-N-(Pentafluorophenyl)-1-phenylethan-1-imine |
MolecularFormula : C14H8NF5 |
Smiles : C/C(/c1ccccc1)=N\c(c(F)c(c(F)c1F)F)c1F |
InChI : InChI=1S/C14H8F5N/c1-7(8-5-3-2-4-6-8)20-14-12(18)10(16)9(15)11(17)13(14)19/h2-6H,1H3 |
InChIK : JICNVSYAGPIKCZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 119febf3af1bc55c |
TotalMolweight : 285.215 |
Molweight : 285.215 |
MonoisotopicMass : 285.057689 |
CLogP : 3.4753 |
CLogS : -5.088 |
H Acceptors : 1 |
TotalSurfaceArea : 200 |
Relative PSA : 0.05755 |
PolarSurfaceArea : 12.36 |
Druglikeness : -2.2511 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.55 |
Molecula Flexibility : 0.39728 |
Molecular Complexity : 0.75474 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |