Chemical : (1Z)-N-[2-(1-Bromoethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
Casrn : 913962-14-8 |
MolName : (1Z)-N-[2-(1-Bromoethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride |
MolecularFormula : C10H8NBrClF3 |
Smiles : CC(c(cccc1)c1/N=C(/C(F)(F)F)\Cl)Br |
InChI : InChI=1S/C10H8BrClF3N/c1-6(11)7-4-2-3-5-8(7)16-9(12)10(13,14)15/h2-6H,1H3/t6-/m0/s1 |
InChIK : QPICXHIXADBODX-LURJTMIESA-N |
CanonicalSyTyLFy : cf791e67d3ad30a6 |
TotalMolweight : 314.532 |
Molweight : 314.532 |
MonoisotopicMass : 312.948071 |
CLogP : 3.5444 |
CLogS : -3.53 |
H Acceptors : 1 |
TotalSurfaceArea : 184.5 |
Relative PSA : 0.062385 |
PolarSurfaceArea : 12.36 |
Druglikeness : -17.861 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : acyl-halogenide type; sec./tert. |
Shape Index : 0.5 |
Molecula Flexibility : 0.53052 |
Molecular Complexity : 0.6593 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
2 Click to Load Molecule - (1Z)-N-[2-(1-Bromoethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
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