Chemical : (2S)-2-Phenyl-2-({(1S)-1-[4-(trifluoromethyl)phenyl]propyl}amino)ethan-1-ol
Casrn : 1003887-66-8 |
MolName : (2S)-2-Phenyl-2-({(1S)-1-[4-(trifluoromethyl)phenyl]propyl}amino)ethan-1-ol |
MolecularFormula : C18H20NOF3 |
Smiles : CC[C@@H](c1ccc(C(F)(F)F)cc1)N[C@H](CO)c1ccccc1 |
InChI : InChI=1S/C18H20F3NO/c1-2-16(14-8-10-15(11-9-14)18(19,20)21)22-17(12-23)13-6-4-3-5-7-13/h3-11,16-17,22-23H,2,12H2,1H3/t16-,17+/m0/s1 |
InChIK : KAASEOMKPSIPGB-DLBZAZTESA-N |
CanonicalSyTyLFy : f48dfd04c01ab2c0 |
TotalMolweight : 323.357 |
Molweight : 323.357 |
MonoisotopicMass : 323.149698 |
CLogP : 3.3835 |
CLogS : -3.498 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 245.07 |
Relative PSA : 0.10022 |
PolarSurfaceArea : 32.26 |
Druglikeness : -6.248 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.52683 |
Molecular Complexity : 0.71485 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
2 Click to Load Molecule - (2S)-2-Phenyl-2-({(1S)-1-[4-(trifluoromethyl)phenyl]propyl}amino)ethan-1-ol
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|