Chemical : (1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
Casrn : 923569-78-2 |
MolName : (1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride |
MolecularFormula : C12H8NOBrClF7 |
Smiles : COc(cc1)cc(CBr)c1/N=C(/C(C(C(F)(F)F)(F)F)(F)F)\Cl |
InChI : InChI=1S/C12H8BrClF7NO/c1-23-7-2-3-8(6(4-7)5-13)22-9(14)10(15,16)11(17,18)12(19,20)21/h2-4H,5H2,1H3 |
InChIK : ZSKDAYLWELBABO-UHFFFAOYSA-N |
CanonicalSyTyLFy : add8bf4be0b49197 |
TotalMolweight : 430.545 |
Molweight : 430.545 |
MonoisotopicMass : 428.936598 |
CLogP : 4.0207 |
CLogS : -5.207 |
H Acceptors : 2 |
TotalSurfaceArea : 241.98 |
Relative PSA : 0.088892 |
PolarSurfaceArea : 21.59 |
Druglikeness : -72.4 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : acyl-halogenide type; prim. alky |
Shape Index : 0.52174 |
Molecula Flexibility : 0.60605 |
Molecular Complexity : 0.76921 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
2 Click to Load Molecule - (1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
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