Chemical : (1R)-1-(3-Chloro-5-fluorophenyl)ethan-1-amine--hydrogen chloride (1/1)
Casrn : 1217475-54-1 |
MolName : (1R)-1-(3-Chloro-5-fluorophenyl)ethan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : C8H9NClF.HCl |
Smiles : C[C@H](c1cc(Cl)cc(F)c1)N.Cl |
InChI : InChI=1S/C8H9ClFN.ClH/c1-5(11)6-2-7(9)4-8(10)3-6;/h2-5H,11H2,1H3;1H/t5-;/m1./s1 |
InChIK : YTFYFLQQTPBAHS-NUBCRITNSA-N |
CanonicalSyTyLFy : d57039e15a972fd4 |
TotalMolweight : 210.078 |
Molweight : 173.617 |
MonoisotopicMass : 173.040754 |
CLogP : 1.658 |
CLogS : -2.697 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 128.31 |
Relative PSA : 0.11901 |
PolarSurfaceArea : 26.02 |
Druglikeness : -2.7442 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.40207 |
Molecular Complexity : 0.72752 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
2 Click to Load Molecule - (1R)-1-(3-Chloro-5-fluorophenyl)ethan-1-amine--hydrogen chloride (1/1)
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