6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-N-[(Z)-(3-iodophenyl)methylideneamino]-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine
Formula:C19H12N7O3F6I
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-N-[(Z)-(3-iodophenyl)methylideneamino]-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-N-[(Z)-(3-iodophenyl)methylideneamino]-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C19H12N7O3F6I |
| Smiles | [O-][N+](c(cccc1)c1Nc1nc(N/N=C\c2cccc(I)c2)nc(OC(C(F)(F)F)C(F)(F)F)n1)=O |
| InChI | InChI=1S/C19H12F6IN7O3/c20-18(21,22)14(19(23,24)25)36-17-30-15(28-12-6-1-2-7-13(12)33(34)35)29-16(31-17)32-27-9-10-4-3-5-11(26)8-10/h1-9,14H,(H2,28,29,30,31,32) |
| InChIK | UGWJCRHITQZEMF-UHFFFAOYSA-N |
| TotalMolweight | 627.238 |
| Molweight | 627.238 |
| MonoisotopicMass | 626.995054 |
| CLogP | 6.9726 |
| CLogS | -8.565 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 368.11 |
| Relative PSA | 0.29274 |
| PolarSurfaceArea | 130.14 |
| Druglikeness | -14.315 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 17 |
| Electronegative Atoms | 17 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-N-[(Z)-(3-iodophenyl)methylideneamino]-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine | 2 - 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-N-[(Z)-(3-iodophenyl)methylideneamino]-4-N-(2-nitrophenyl)-1,3,5-triazine-2,4-diamine
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