Chemical : (1S)-1-(2,6-Difluorophenyl)propan-1-amine--hydrogen chloride (1/1)
Casrn : 1217444-93-3 |
MolName : (1S)-1-(2,6-Difluorophenyl)propan-1-amine--hydrogen chloride (1/1) |
MolecularFormula : HCl.C9H11NF2 |
Smiles : CC[C@@H](c(c(F)ccc1)c1F)N.Cl |
InChI : InChI=1S/C9H11F2N.ClH/c1-2-8(12)9-6(10)4-3-5-7(9)11;/h3-5,8H,2,12H2,1H3;1H/t8-;/m0./s1 |
InChIK : UGDJAJVQNBJWQB-QRPNPIFTSA-N |
CanonicalSyTyLFy : 8d37aeac7851e062 |
TotalMolweight : 207.65 |
Molweight : 171.189 |
MonoisotopicMass : 171.085955 |
CLogP : 1.6072 |
CLogS : -2.545 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 133 |
Relative PSA : 0.11481 |
PolarSurfaceArea : 26.02 |
Druglikeness : -2.6869 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.4098 |
Molecular Complexity : 0.70325 |
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 : 4 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
2 Click to Load Molecule - (1S)-1-(2,6-Difluorophenyl)propan-1-amine--hydrogen chloride (1/1)
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