Chemical : (2,3-Difluoro-4-propylphenyl)boronic acid
Casrn : 844699-71-4 |
MolName : (2,3-Difluoro-4-propylphenyl)boronic acid |
MolecularFormula : C9H11O2BF2 |
Smiles : CCCc1ccc(B(O)O)c(F)c1F |
InChI : InChI=1S/C9H11BF2O2/c1-2-3-6-4-5-7(10(13)14)9(12)8(6)11/h4-5,13-14H,2-3H2,1H3 |
InChIK : ZOJPSSJWKKPQDM-UHFFFAOYSA-N |
CanonicalSyTyLFy : e6ffe9b4f58ac127 |
TotalMolweight : 199.991 |
Molweight : 199.991 |
MonoisotopicMass : 200.082016 |
CLogP : 2.7985 |
CLogS : -0.296 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 153.04 |
Relative PSA : 0.1712 |
PolarSurfaceArea : 40.46 |
Druglikeness : -16.918 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.64286 |
Molecula Flexibility : 0.45007 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |