Chemical : (2R)-2-(2-Bromo-5-fluorophenoxy)propan-1-ol
Casrn : 874336-08-0 |
MolName : (2R)-2-(2-Bromo-5-fluorophenoxy)propan-1-ol |
MolecularFormula : C9H10O2BrF |
Smiles : C[C@H](CO)Oc(cc(cc1)F)c1Br |
InChI : InChI=1S/C9H10BrFO2/c1-6(5-12)13-9-4-7(11)2-3-8(9)10/h2-4,6,12H,5H2,1H3/t6-/m1/s1 |
InChIK : FHZPSAWKIYTAMV-ZCFIWIBFSA-N |
CanonicalSyTyLFy : cd80105d9c29b216 |
TotalMolweight : 249.078 |
Molweight : 249.078 |
MonoisotopicMass : 247.984819 |
CLogP : 2.2545 |
CLogS : -2.953 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 153.11 |
Relative PSA : 0.15087 |
PolarSurfaceArea : 29.46 |
Druglikeness : -5.7098 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.29412 |
Molecular Complexity : 0.65854 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |