Chemical : (2-{[4-(Trifluoromethoxy)phenoxy]methyl}phenyl)boronic acid
Casrn : 849062-07-3 |
MolName : (2-{[4-(Trifluoromethoxy)phenoxy]methyl}phenyl)boronic acid |
MolecularFormula : C14H12O4BF3 |
Smiles : OB(c1c(COc(cc2)ccc2OC(F)(F)F)cccc1)O |
InChI : InChI=1S/C14H12BF3O4/c16-14(17,18)22-12-7-5-11(6-8-12)21-9-10-3-1-2-4-13(10)15(19)20/h1-8,19-20H,9H2 |
InChIK : VVFYLZIEJWOSIP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 871a16547d5b909 |
TotalMolweight : 312.05 |
Molweight : 312.05 |
MonoisotopicMass : 312.078074 |
CLogP : 3.8301 |
CLogS : -1.259 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 223.54 |
Relative PSA : 0.20667 |
PolarSurfaceArea : 58.92 |
Druglikeness : -21.375 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.59091 |
Molecula Flexibility : 0.55338 |
Molecular Complexity : 0.6715 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |