6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
Formula:C19H12N8O5F6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C19H12N8O5F6 |
| Smiles | [O-][N+](c(cc1)ccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N/N=C\c2cc([N+]([O-])=O)ccc2)n1)=O |
| InChI | InChI=1S/C19H12F6N8O5/c20-18(21,22)14(19(23,24)25)38-17-29-15(27-11-4-6-12(7-5-11)32(34)35)28-16(30-17)31-26-9-10-2-1-3-13(8-10)33(36)37/h1-9,14H,(H2,27,28,29,30,31) |
| InChIK | YSUMOEIGRJKXPV-UHFFFAOYSA-N |
| TotalMolweight | 546.343 |
| Molweight | 546.343 |
| MonoisotopicMass | 546.083485 |
| CLogP | 5.6139 |
| CLogS | -8.009 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 365.5 |
| Relative PSA | 0.37806 |
| PolarSurfaceArea | 175.96 |
| Druglikeness | -14.859 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 19 |
| Electronegative Atoms | 19 |
| Rotatable Bond | 11 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine | 2 - 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
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