Chemical : (1R)-1-(2-Fluoro-3-methoxyphenyl)ethan-1-amine--hydrogen chloride (1/1)
Casrn : 1213014-67-5 |
MolName : (1R)-1-(2-Fluoro-3-methoxyphenyl)ethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C9H12NOF |
Smiles : C[C@H](c1cccc(OC)c1F)N.Cl |
InChI : InChI=1S/C9H12FNO.ClH/c1-6(11)7-4-3-5-8(12-2)9(7)10;/h3-6H,11H2,1-2H3;1H/t6-;/m1./s1 |
InChIK : IOGBJJCWLPCSLS-FYZOBXCZSA-N |
CanonicalSyTyLFy : d10392f17b11fa5c |
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 : 0.58333 |
Molecula Flexibility : 0.30241 |
Molecular Complexity : 0.71278 |
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 |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
2 Click to Load Molecule - (1R)-1-(2-Fluoro-3-methoxyphenyl)ethan-1-amine--hydrogen chloride (1/1)
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