1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium

C6H6F5N2+ — CID 91479390

IUPAC1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium
SMILESFC(F)(F)C(F)(F)[N+]1=NCC=CC1
InChIInChI=1S/C6H6F5N2/c7-5(8,9)6(10,11)13-4-2-1-3-12-13/h1-2H,3-4H2/q+1
InChIKeyHQKRKKVIOCBZDF-UHFFFAOYSA-N
MW201.12 g/mol
LogP2.18
Rot. Bonds1

About 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium

1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium (PubChem CID 91479390) has the molecular formula C6H6F5N2+ and a molecular weight of 201.12 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium
PubChem CID91479390
Molecular FormulaC6H6F5N2+
Molecular Weight201.12 g/mol
Exact Mass201.04
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium
SMILESFC(F)(F)C(F)(F)[N+]1=NCC=CC1
InChIInChI=1S/C6H6F5N2/c7-5(8,9)6(10,11)13-4-2-1-3-12-13/h1-2H,3-4H2/q+1
InChIKeyHQKRKKVIOCBZDF-UHFFFAOYSA-N
XLogP2.18
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium (CID 91479390) is 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium is FC(F)(F)C(F)(F)[N+]1=NCC=CC1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium?
The InChIKey is HQKRKKVIOCBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N2/c7-5(8,9)6(10,11)13-4-2-1-3-12-13/h1-2H,3-4H2/q+1.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium?
1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium has a molecular weight of 201.12 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethyl)-3,6-dihydropyridazin-1-ium is sourced from PubChem (CID 91479390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).