6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate

C8H13BF5N3 — CID 88601916

IUPAC6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate
SMILESCC(C)Nc1ccc(F)n[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C8H12FN3.BF4/c1-6(2)10-8-5-4-7(9)11-12(8)3;2-1(3,4)5/h4-6H,1-3H3;/q;-1/p+1
InChIKeyXFGVHZWAJAMYCQ-UHFFFAOYSA-O
MW257.01 g/mol
LogP2.17
Rot. Bonds2

About 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate

6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate (PubChem CID 88601916) has the molecular formula C8H13BF5N3 and a molecular weight of 257.01 g/mol. Its IUPAC name is 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate.

Molecular Properties

Compound Name6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate
PubChem CID88601916
Molecular FormulaC8H13BF5N3
Molecular Weight257.01 g/mol
Exact Mass257.11
IUPAC Name6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate
SMILESCC(C)Nc1ccc(F)n[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C8H12FN3.BF4/c1-6(2)10-8-5-4-7(9)11-12(8)3;2-1(3,4)5/h4-6H,1-3H3;/q;-1/p+1
InChIKeyXFGVHZWAJAMYCQ-UHFFFAOYSA-O
XLogP2.17
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate?
The IUPAC name of 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate (CID 88601916) is 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate.
What is the SMILES notation for 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate?
The canonical SMILES for 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate is CC(C)Nc1ccc(F)n[n+]1C.F[B-](F)(F)F.
What is the InChIKey of 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate?
The InChIKey is XFGVHZWAJAMYCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12FN3.BF4/c1-6(2)10-8-5-4-7(9)11-12(8)3;2-1(3,4)5/h4-6H,1-3H3;/q;-1/p+1.
What are the key properties of 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate?
6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate has a molecular weight of 257.01 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-N-propan-2-ylpyridazin-2-ium-3-amine tetrafluoroborate is sourced from PubChem (CID 88601916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).