Chemical : (1,3-Oxazol-2-yl)[2-(trifluoromethyl)phenyl]methanone
Casrn : 898759-62-1 |
MolName : (1,3-Oxazol-2-yl)[2-(trifluoromethyl)phenyl]methanone |
MolecularFormula : C11H6NO2F3 |
Smiles : O=C(c1ncco1)c1c(C(F)(F)F)cccc1 |
InChI : InChI=1S/C11H6F3NO2/c12-11(13,14)8-4-2-1-3-7(8)9(16)10-15-5-6-17-10/h1-6H |
InChIK : DXYLNPPFAMNPBH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 101ecd14fdcb3b30 |
TotalMolweight : 241.168 |
Molweight : 241.168 |
MonoisotopicMass : 241.035063 |
CLogP : 2.0998 |
CLogS : -3.227 |
H Acceptors : 3 |
TotalSurfaceArea : 168.68 |
Relative PSA : 0.22599 |
PolarSurfaceArea : 43.1 |
Druglikeness : -6.7943 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Molecula Flexibility : 0.55411 |
Molecular Complexity : 0.78235 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |