6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine

C19H19F7N6OS — CID 2827789

IUPAC6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(ON=C2CCCCC2)n1
InChIInChI=1S/C19H19F7N6OS/c1-27-14-29-15(31-16(30-14)33-32-11-7-3-2-4-8-11)28-12-9-5-6-10-13(12)34-19(25,26)17(20,21)18(22,23)24/h5-6,9-10H,2-4,7-8H2,1H3,(H2,27,28,29,30,31)
InChIKeyZEGDWTASCOFZIP-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.24
Rot. Bonds8

About 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine

6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 2827789) has the molecular formula C19H19F7N6OS and a molecular weight of 512.46 g/mol. Its IUPAC name is 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID2827789
Molecular FormulaC19H19F7N6OS
Molecular Weight512.46 g/mol
Exact Mass512.12
IUPAC Name6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(ON=C2CCCCC2)n1
InChIInChI=1S/C19H19F7N6OS/c1-27-14-29-15(31-16(30-14)33-32-11-7-3-2-4-8-11)28-12-9-5-6-10-13(12)34-19(25,26)17(20,21)18(22,23)24/h5-6,9-10H,2-4,7-8H2,1H3,(H2,27,28,29,30,31)
InChIKeyZEGDWTASCOFZIP-UHFFFAOYSA-N
XLogP6.24
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 2827789) is 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine is CNc1nc(Nc2ccccc2SC(F)(F)C(F)(F)C(F)(F)F)nc(ON=C2CCCCC2)n1.
What is the InChIKey of 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ZEGDWTASCOFZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7N6OS/c1-27-14-29-15(31-16(30-14)33-32-11-7-3-2-4-8-11)28-12-9-5-6-10-13(12)34-19(25,26)17(20,21)18(22,23)24/h5-6,9-10H,2-4,7-8H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine?
6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 512.46 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylideneamino)oxy-2-N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2827789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).