Chemical : (2,5-Diiodo-3,4,6-trimethylphenyl)methyl trifluoroacetate
Casrn : 87880-41-9 |
MolName : (2,5-Diiodo-3,4,6-trimethylphenyl)methyl trifluoroacetate |
MolecularFormula : C12H11O2F3I2 |
Smiles : Cc1c(C)c(I)c(COC(C(F)(F)F)=O)c(C)c1I |
InChI : InChI=1S/C12H11F3I2O2/c1-5-6(2)10(17)8(7(3)9(5)16)4-19-11(18)12(13,14)15/h4H2,1-3H3 |
InChIK : VTJVUSOKAWCAIA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6520ed28cf421e2b |
TotalMolweight : 498.011 |
Molweight : 498.011 |
MonoisotopicMass : 497.88006 |
CLogP : 3.9371 |
CLogS : -5.714 |
H Acceptors : 2 |
TotalSurfaceArea : 233.57 |
Relative PSA : 0.098643 |
PolarSurfaceArea : 26.3 |
Druglikeness : -38.555 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.51697 |
Molecular Complexity : 0.73783 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |