Chemical : (2-Bromo-4,6-difluorophenyl)boronic acid
Casrn : 1315339-48-0 |
MolName : (2-Bromo-4,6-difluorophenyl)boronic acid |
MolecularFormula : C6H4O2BBrF2 |
Smiles : OB(c(c(F)cc(F)c1)c1Br)O |
InChI : InChI=1S/C6H4BBrF2O2/c8-4-1-3(9)2-5(10)6(4)7(11)12/h1-2,11-12H |
InChIK : POXLFROUJDNFPQ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 11d9f95e81bac76c |
TotalMolweight : 236.807 |
Molweight : 236.807 |
MonoisotopicMass : 235.945577 |
CLogP : 2.3098 |
CLogS : -0.357 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 131.89 |
Relative PSA : 0.19865 |
PolarSurfaceArea : 40.46 |
Druglikeness : -16.469 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom; polyhalo aromatic |
Shape Index : 0.58333 |
Molecula Flexibility : 0.38669 |
Molecular Complexity : 0.69052 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |