Chemical : (1Z)-N-[2-(Bromomethyl)-5-chlorophenyl]-2,2,2-trifluoroethanimidoyl chloride
Casrn : 934843-24-0 |
MolName : (1Z)-N-[2-(Bromomethyl)-5-chlorophenyl]-2,2,2-trifluoroethanimidoyl chloride |
MolecularFormula : C9H5NBrCl2F3 |
Smiles : FC(/C(/Cl)=N/c1c(CBr)ccc(Cl)c1)(F)F |
InChI : InChI=1S/C9H5BrCl2F3N/c10-4-5-1-2-6(11)3-7(5)16-8(12)9(13,14)15/h1-3H,4H2 |
InChIK : PDUKSUULKTYYBU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 916197581167ad42 |
TotalMolweight : 334.95 |
Molweight : 334.95 |
MonoisotopicMass : 332.893448 |
CLogP : 3.2787 |
CLogS : -4.489 |
H Acceptors : 1 |
TotalSurfaceArea : 188.92 |
Relative PSA : 0.060925 |
PolarSurfaceArea : 12.36 |
Druglikeness : -15.981 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : acyl-halogenide type; prim. alky |
Shape Index : 0.5 |
Molecula Flexibility : 0.52073 |
Molecular Complexity : 0.66071 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
2 Click to Load Molecule - (1Z)-N-[2-(Bromomethyl)-5-chlorophenyl]-2,2,2-trifluoroethanimidoyl chloride
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