Chemical : (2,4,6-Trifluoro-3-methoxyphenyl)boronic acid
Casrn : 849062-08-4 |
MolName : (2,4,6-Trifluoro-3-methoxyphenyl)boronic acid |
MolecularFormula : C7H6O3BF3 |
Smiles : COc(c(F)cc(F)c1B(O)O)c1F |
InChI : InChI=1S/C7H6BF3O3/c1-14-7-4(10)2-3(9)5(6(7)11)8(12)13/h2,12-13H,1H3 |
InChIK : RDORBPOVXUMTLU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3e6ae2f452530c75 |
TotalMolweight : 205.927 |
Molweight : 205.927 |
MonoisotopicMass : 206.036209 |
CLogP : 1.6154 |
CLogS : 0.145 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 141.87 |
Relative PSA : 0.25516 |
PolarSurfaceArea : 49.69 |
Druglikeness : -14.375 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom; polyhalo aromatic |
Shape Index : 0.5 |
Molecula Flexibility : 0.43516 |
Molecular Complexity : 0.7177 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |