Chemical : (2-Butoxy-6-fluorophenyl)boronic acid
Casrn : 870777-19-8 |
MolName : (2-Butoxy-6-fluorophenyl)boronic acid |
MolecularFormula : C10H14O3BF |
Smiles : CCCCOc1cccc(F)c1B(O)O |
InChI : InChI=1S/C10H14BFO3/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h4-6,13-14H,2-3,7H2,1H3 |
InChIK : YWSPOYUEAHISTN-UHFFFAOYSA-N |
CanonicalSyTyLFy : c633f610ca42aa27 |
TotalMolweight : 212.027 |
Molweight : 212.027 |
MonoisotopicMass : 212.102003 |
CLogP : 2.7289 |
CLogS : -0.067 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 170.45 |
Relative PSA : 0.21238 |
PolarSurfaceArea : 49.69 |
Druglikeness : -19.715 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 0.6 |
Molecula Flexibility : 0.4161 |
Molecular Complexity : 0.65788 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |