Chemical : (1S)-1-[4-(Trifluoromethyl)phenyl]ethan-1-amine--hydrogen chloride (1/1)
Casrn : 84499-78-5 |
MolName : (1S)-1-[4-(Trifluoromethyl)phenyl]ethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C9H10NF3 |
Smiles : C[C@@H](c1ccc(C(F)(F)F)cc1)N.Cl |
InChI : InChI=1S/C9H10F3N.ClH/c1-6(13)7-2-4-8(5-3-7)9(10,11)12;/h2-6H,13H2,1H3;1H/t6-;/m0./s1 |
InChIK : JVLWNYKROJNLAS-RGMNGODLSA-N |
CanonicalSyTyLFy : d9fb79fcc6299f81 |
TotalMolweight : 225.64 |
Molweight : 189.179 |
MonoisotopicMass : 189.076533 |
CLogP : 1.7995 |
CLogS : -2.425 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 136 |
Relative PSA : 0.11228 |
PolarSurfaceArea : 26.02 |
Druglikeness : -8.741 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.55763 |
Molecular Complexity : 0.62294 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
2 Click to Load Molecule - (1S)-1-[4-(Trifluoromethyl)phenyl]ethan-1-amine--hydrogen chloride (1/1)
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