Chemical : (1R)-1-(2-Fluoro-4-methoxyphenyl)ethan-1-amine--hydrogen chloride (1/1)
Casrn : 1213398-74-3 |
MolName : (1R)-1-(2-Fluoro-4-methoxyphenyl)ethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C9H12NOF |
Smiles : C[C@H](c(ccc(OC)c1)c1F)N.Cl |
InChI : InChI=1S/C9H12FNO.ClH/c1-6(11)8-4-3-7(12-2)5-9(8)10;/h3-6H,11H2,1-2H3;1H/t6-;/m1./s1 |
InChIK : PFGPYFQNNQZFTB-FYZOBXCZSA-N |
CanonicalSyTyLFy : 551aec11197e2058 |
TotalMolweight : 205.659 |
Molweight : 169.198 |
MonoisotopicMass : 169.090292 |
CLogP : 0.982 |
CLogS : -1.979 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 135.15 |
Relative PSA : 0.18698 |
PolarSurfaceArea : 35.25 |
Druglikeness : -2.6801 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.40351 |
Molecular Complexity : 0.69315 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
2 Click to Load Molecule - (1R)-1-(2-Fluoro-4-methoxyphenyl)ethan-1-amine--hydrogen chloride (1/1)
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