3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate

C17H9F11N4O2 — CID 172932787

IUPAC3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1cc(F)c(/C=N/OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C17H9F11N4O2/c18-11-5-9(13(33)31-32-4-2-1-3-29-32)6-12(19)10(11)7-30-34-8-14(20,21)15(22,23)16(24,25)17(26,27)28/h1-7H,8H2/b30-7+
InChIKeyKYLMRONZICVRJJ-YRICHZAJSA-N
MW510.26 g/mol
LogP3.04
Rot. Bonds8

About 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate

3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate (PubChem CID 172932787) has the molecular formula C17H9F11N4O2 and a molecular weight of 510.26 g/mol. Its IUPAC name is 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate.

Molecular Properties

Compound Name3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate
PubChem CID172932787
Molecular FormulaC17H9F11N4O2
Molecular Weight510.26 g/mol
Exact Mass510.05
IUPAC Name3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate
SMILES[O-]C(=N[n+]1ccccn1)c1cc(F)c(/C=N/OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C17H9F11N4O2/c18-11-5-9(13(33)31-32-4-2-1-3-29-32)6-12(19)10(11)7-30-34-8-14(20,21)15(22,23)16(24,25)17(26,27)28/h1-7H,8H2/b30-7+
InChIKeyKYLMRONZICVRJJ-YRICHZAJSA-N
XLogP3.04
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate?
The IUPAC name of 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate (CID 172932787) is 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate.
What is the SMILES notation for 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate?
The canonical SMILES for 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate is [O-]C(=N[n+]1ccccn1)c1cc(F)c(/C=N/OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate?
The InChIKey is KYLMRONZICVRJJ-YRICHZAJSA-N. The full InChI is InChI=1S/C17H9F11N4O2/c18-11-5-9(13(33)31-32-4-2-1-3-29-32)6-12(19)10(11)7-30-34-8-14(20,21)15(22,23)16(24,25)17(26,27)28/h1-7H,8H2/b30-7+.
What are the key properties of 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate?
3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate has a molecular weight of 510.26 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(E)-2,2,3,3,4,4,5,5,5-nonafluoropentoxyiminomethyl]-N-pyridazin-1-ium-1-ylbenzenecarboximidate is sourced from PubChem (CID 172932787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).