Chemical : (2,4-Difluorophenyl)[4-(1,3-dioxolan-2-yl)phenyl]methanone
Casrn : 898760-76-4 |
MolName : (2,4-Difluorophenyl)[4-(1,3-dioxolan-2-yl)phenyl]methanone |
MolecularFormula : C16H12O3F2 |
Smiles : O=C(c1ccc(C2OCCO2)cc1)c(ccc(F)c1)c1F |
InChI : InChI=1S/C16H12F2O3/c17-12-5-6-13(14(18)9-12)15(19)10-1-3-11(4-2-10)16-20-7-8-21-16/h1-6,9,16H,7-8H2 |
InChIK : CLOOHTGHKUDKKU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3de478535f1e2ef3 |
TotalMolweight : 290.264 |
Molweight : 290.264 |
MonoisotopicMass : 290.075451 |
CLogP : 2.3469 |
CLogS : -4.311 |
H Acceptors : 3 |
TotalSurfaceArea : 209.99 |
Relative PSA : 0.15734 |
PolarSurfaceArea : 35.53 |
Druglikeness : -8.1841 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.50763 |
Molecular Complexity : 0.73618 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |