Chemical : (2-{2-[4-(Trifluoromethyl)phenyl]ethenyl}-1,3-oxazol-4-yl)acetonitrile
Casrn : 832730-38-8 |
MolName : (2-{2-[4-(Trifluoromethyl)phenyl]ethenyl}-1,3-oxazol-4-yl)acetonitrile |
MolecularFormula : C14H9N2OF3 |
Smiles : N#CCc1coc(C=Cc2ccc(C(F)(F)F)cc2)n1 |
InChI : InChI=1S/C14H9F3N2O/c15-14(16,17)11-4-1-10(2-5-11)3-6-13-19-12(7-8-18)9-20-13/h1-6,9H,7H2 |
InChIK : VWMZKHQTPFARIM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 155dfd0e875dd59 |
TotalMolweight : 278.232 |
Molweight : 278.232 |
MonoisotopicMass : 278.066697 |
CLogP : 3.2359 |
CLogS : -3.938 |
H Acceptors : 3 |
TotalSurfaceArea : 212.9 |
Relative PSA : 0.18149 |
PolarSurfaceArea : 49.82 |
Druglikeness : -14.179 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.51449 |
Molecular Complexity : 0.66485 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
2 Click to Load Molecule - (2-{2-[4-(Trifluoromethyl)phenyl]ethenyl}-1,3-oxazol-4-yl)acetonitrile
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