Chemical : (1R)-1-[4-(Trifluoromethoxy)phenyl]ethan-1-amine
Casrn : 1209050-26-9 |
MolName : (1R)-1-[4-(Trifluoromethoxy)phenyl]ethan-1-amine |
MolecularFormula : C9H10NOF3 |
Smiles : C[C@H](c(cc1)ccc1OC(F)(F)F)N |
InChI : InChI=1S/C9H10F3NO/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-6H,13H2,1H3/t6-/m1/s1 |
InChIK : VTLIABOHZPSHRN-ZCFIWIBFSA-N |
CanonicalSyTyLFy : be1dc6c080dfa4f5 |
TotalMolweight : 205.178 |
Molweight : 205.178 |
MonoisotopicMass : 205.071448 |
CLogP : 2.0502 |
CLogS : -2.67 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 146 |
Relative PSA : 0.17308 |
PolarSurfaceArea : 35.25 |
Druglikeness : -9.4929 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.64328 |
Molecular Complexity : 0.55002 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |