3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate

C5H5BF6N2 — CID 19788509

IUPAC3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate
SMILESC[n+]1nc(F)ccc1F.F[B-](F)(F)F
InChIInChI=1S/C5H5F2N2.BF4/c1-9-5(7)3-2-4(6)8-9;2-1(3,4)5/h2-3H,1H3;/q+1;-1
InChIKeyNJCWKDBCBFCMMV-UHFFFAOYSA-N
MW217.91 g/mol
LogP1.48
Rot. Bonds

About 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate

3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate (PubChem CID 19788509) has the molecular formula C5H5BF6N2 and a molecular weight of 217.91 g/mol. Its IUPAC name is 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate
PubChem CID19788509
Molecular FormulaC5H5BF6N2
Molecular Weight217.91 g/mol
Exact Mass218.04
IUPAC Name3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate
SMILESC[n+]1nc(F)ccc1F.F[B-](F)(F)F
InChIInChI=1S/C5H5F2N2.BF4/c1-9-5(7)3-2-4(6)8-9;2-1(3,4)5/h2-3H,1H3;/q+1;-1
InChIKeyNJCWKDBCBFCMMV-UHFFFAOYSA-N
XLogP1.48
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.91
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate?
The IUPAC name of 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate (CID 19788509) is 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate.
What is the SMILES notation for 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate?
The canonical SMILES for 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate is C[n+]1nc(F)ccc1F.F[B-](F)(F)F.
What is the InChIKey of 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate?
The InChIKey is NJCWKDBCBFCMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N2.BF4/c1-9-5(7)3-2-4(6)8-9;2-1(3,4)5/h2-3H,1H3;/q+1;-1.
What are the key properties of 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate?
3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate has a molecular weight of 217.91 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-1-methylpyridazin-1-ium tetrafluoroborate is sourced from PubChem (CID 19788509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).