4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide

C17H23F3N6O3 — CID 163151797

IUPAC4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide
SMILESCCCCCCNc1nc(Nc2ccc([NH+]([O-])O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H23F3N6O3/c1-2-3-4-5-10-21-14-23-15(25-16(24-14)29-11-17(18,19)20)22-12-6-8-13(9-7-12)26(27)28/h6-9,26-27H,2-5,10-11H2,1H3,(H2,21,22,23,24,25)
InChIKeyNPMUBRXTYJTEPK-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.95
Rot. Bonds11

About 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide

4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide (PubChem CID 163151797) has the molecular formula C17H23F3N6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide
PubChem CID163151797
Molecular FormulaC17H23F3N6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide
SMILESCCCCCCNc1nc(Nc2ccc([NH+]([O-])O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H23F3N6O3/c1-2-3-4-5-10-21-14-23-15(25-16(24-14)29-11-17(18,19)20)22-12-6-8-13(9-7-12)26(27)28/h6-9,26-27H,2-5,10-11H2,1H3,(H2,21,22,23,24,25)
InChIKeyNPMUBRXTYJTEPK-UHFFFAOYSA-N
XLogP2.95
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide (CID 163151797) is 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide is CCCCCCNc1nc(Nc2ccc([NH+]([O-])O)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide?
The InChIKey is NPMUBRXTYJTEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O3/c1-2-3-4-5-10-21-14-23-15(25-16(24-14)29-11-17(18,19)20)22-12-6-8-13(9-7-12)26(27)28/h6-9,26-27H,2-5,10-11H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide?
4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide has a molecular weight of 416.40 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163151797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).