Chemical : (1,1,1-Trifluorododec-2-en-2-yl)benzene
Casrn : 821799-71-7 |
MolName : (1,1,1-Trifluorododec-2-en-2-yl)benzene |
MolecularFormula : C18H25F3 |
Smiles : CCCCCCCCCC=C(C(F)(F)F)c1ccccc1 |
InChI : InChI=1S/C18H25F3/c1-2-3-4-5-6-7-8-12-15-17(18(19,20)21)16-13-10-9-11-14-16/h9-11,13-15H,2-8,12H2,1H3 |
InChIK : PBSXDGLFPFXWFK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 69ce70fb1e011b74 |
TotalMolweight : 298.39 |
Molweight : 298.39 |
MonoisotopicMass : 298.190834 |
CLogP : 7.0901 |
CLogS : -5.153 |
TotalSurfaceArea : 249.77 |
Druglikeness : -27.053 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.55479 |
Molecular Complexity : 0.62421 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |