Menu

2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

Formula:C20H13N7O5F6 Mutagenic:high Tumorigenic:none Reproductive Effective:none 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
MolName2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
MolecularFormulaC20H13N7O5F6
Smiles[O-][N+](c(cc1)ccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N/N=C\c(cc2)cc3c2OCO3)n1)=O
InChIInChI=1S/C20H13F6N7O5/c21-19(22,23)15(20(24,25)26)38-18-30-16(28-11-2-4-12(5-3-11)33(34)35)29-17(31-18)32-27-8-10-1-6-13-14(7-10)37-9-36-13/h1-8,15H,9H2,(H2,28,29,30,31,32)
InChIKGNGAFMCGGRNWGM-UHFFFAOYSA-N
TotalMolweight545.355
Molweight545.355
MonoisotopicMass545.088236
CLogP6.6469
CLogS-8.26
H Acceptors12
H Donors2
TotalSurfaceArea362.09
Relative PSA0.35284
PolarSurfaceArea148.6
Druglikeness-14.902
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.47368
Fragments1
Non HAtoms38
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms8
Symmetricatoms8
Aromatic Nitrogens3
AcidicOxygens1
StereoCon

Request More Details | 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments