Chemical : (2,6-Diethoxyphenyl)[(ethyl{1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)oxy]methanone
Casrn : 94593-38-1 |
MolName : (2,6-Diethoxyphenyl)[(ethyl{1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)oxy]methanone |
MolecularFormula : C23H28NO4F3 |
Smiles : CCN(C(C)Cc1cccc(C(F)(F)F)c1)OC(c(c(OCC)ccc1)c1OCC)=O |
InChI : InChI=1S/C23H28F3NO4/c1-5-27(16(4)14-17-10-8-11-18(15-17)23(24,25)26)31-22(28)21-19(29-6-2)12-9-13-20(21)30-7-3/h8-13,15-16H,5-7,14H2,1-4H3/t16-/m0/s1 |
InChIK : AHLFSJZTAPVBBN-INIZCTEOSA-N |
CanonicalSyTyLFy : 46f3ce31fe3ac90e |
TotalMolweight : 439.472 |
Molweight : 439.472 |
MonoisotopicMass : 439.197043 |
CLogP : 5.0053 |
CLogS : -4.93 |
H Acceptors : 5 |
TotalSurfaceArea : 337.11 |
Relative PSA : 0.1382 |
PolarSurfaceArea : 48 |
Druglikeness : -9.0408 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.47605 |
Molecular Complexity : 0.80497 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 12 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 7 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
2 Click to Load Molecule - (2,6-Diethoxyphenyl)[(ethyl{1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)oxy]methanone
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|