Chemical : (2-Fluoro-4,5-dimethylphenyl)boronic acid
Casrn : 1125394-25-3 |
MolName : (2-Fluoro-4,5-dimethylphenyl)boronic acid |
MolecularFormula : C8H10O2BF |
Smiles : Cc(c(C)c1)cc(B(O)O)c1F |
InChI : InChI=1S/C8H10BFO2/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4,11-12H,1-2H3 |
InChIK : AOHOANSNSRDDMO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 806027894c00239d |
TotalMolweight : 167.974 |
Molweight : 167.974 |
MonoisotopicMass : 168.075788 |
CLogP : 2.1716 |
CLogS : 0.103 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 131.43 |
Relative PSA : 0.19935 |
PolarSurfaceArea : 40.46 |
Druglikeness : -14.73 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.58333 |
Molecula Flexibility : 0.30603 |
Molecular Complexity : 0.69573 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
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 |
|---|---|---|---|---|---|---|
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |