Chemical : (2R)-1-Chloro-3-(4-fluorophenoxy)propan-2-ol
Casrn : 307532-04-3 |
MolName : (2R)-1-Chloro-3-(4-fluorophenoxy)propan-2-ol |
MolecularFormula : C9H10O2ClF |
Smiles : O[C@H](COc(cc1)ccc1F)CCl |
InChI : InChI=1S/C9H10ClFO2/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h1-4,8,12H,5-6H2/t8-/m0/s1 |
InChIK : OSIKOYZBGUHWAB-QMMMGPOBSA-N |
CanonicalSyTyLFy : 858ac32692aead9 |
TotalMolweight : 204.627 |
Molweight : 204.627 |
MonoisotopicMass : 204.035335 |
CLogP : 1.7586 |
CLogS : -2.52 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 151.4 |
Relative PSA : 0.15258 |
PolarSurfaceArea : 29.46 |
Druglikeness : -2.505 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.76923 |
Molecula Flexibility : 0.54916 |
Molecular Complexity : 0.52258 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |