Chemical : (1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,2-trifluoroethanimidoyl chloride
Casrn : 916974-26-0 |
MolName : (1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,2-trifluoroethanimidoyl chloride |
MolecularFormula : C10H8NOBrClF3 |
Smiles : COc(cc1)cc(CBr)c1/N=C(/C(F)(F)F)\Cl |
InChI : InChI=1S/C10H8BrClF3NO/c1-17-7-2-3-8(6(4-7)5-11)16-9(12)10(13,14)15/h2-4H,5H2,1H3 |
InChIK : ZXSVEQVXIRPXRO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 30beeeb6d6c93378 |
TotalMolweight : 330.531 |
Molweight : 330.531 |
MonoisotopicMass : 328.942986 |
CLogP : 2.6027 |
CLogS : -3.771 |
H Acceptors : 2 |
TotalSurfaceArea : 195.76 |
Relative PSA : 0.10988 |
PolarSurfaceArea : 21.59 |
Druglikeness : -15.902 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : acyl-halogenide type; prim. alky |
Shape Index : 0.58824 |
Molecula Flexibility : 0.53397 |
Molecular Complexity : 0.68861 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
2 Click to Load Molecule - (1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,2-trifluoroethanimidoyl chloride
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