Chemical : Potassium trifluoro[4-(2-methylpropyl)phenyl]borate(1-)
Casrn : 850623-66-4 |
MolName : Potassium trifluoro[4-(2-methylpropyl)phenyl]borate(1-) |
MolecularFormula : K.C10H13BF3 |
Smiles : CC(C)Cc1ccc([B-](F)(F)F)cc1.[K+] |
InChI : InChI=1S/C10H13BF3.K/c1-8(2)7-9-3-5-10(6-4-9)11(12,13)14;/h3-6,8H,7H2,1-2H3;/q-1;+1 |
InChIK : COGDRBMWAZHXHO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 87c6881a3c78db6 |
TotalMolweight : 240.116 |
Molweight : 201.018 |
MonoisotopicMass : 201.106239 |
CLogP : 2.8152 |
CLogS : -2.368 |
TotalSurfaceArea : 156.63 |
Druglikeness : -13.216 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.64286 |
Molecula Flexibility : 0.60949 |
Molecular Complexity : 0.55303 |
Fragments : 2 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |