Chemical : (2,4,6-Trifluoro-3-propoxyphenyl)boronic acid
Casrn : 871125-70-1 |
MolName : (2,4,6-Trifluoro-3-propoxyphenyl)boronic acid |
MolecularFormula : C9H10O3BF3 |
Smiles : CCCOc(c(F)cc(F)c1B(O)O)c1F |
InChI : InChI=1S/C9H10BF3O3/c1-2-3-16-9-6(12)4-5(11)7(8(9)13)10(14)15/h4,14-15H,2-3H2,1H3 |
InChIK : FRGFAHSCPSYBHI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 31cf50f47e9acd49 |
TotalMolweight : 233.98 |
Molweight : 233.98 |
MonoisotopicMass : 234.067509 |
CLogP : 2.4761 |
CLogS : -0.425 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 169.39 |
Relative PSA : 0.21371 |
PolarSurfaceArea : 49.69 |
Druglikeness : -14.924 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom; polyhalo aromatic |
Shape Index : 0.5625 |
Molecula Flexibility : 0.5047 |
Molecular Complexity : 0.74025 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |