1-butyl-1H-imidazol-1-ium tetrafluoroborate

C7H13BF4N2 — CID 57350046

IUPAC1-butyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C7H12N2.BF4/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)5/h4,6-7H,2-3,5H2,1H3;/q;-1/p+1
InChIKeyHTKNJUURIUUHLL-UHFFFAOYSA-O
MW212.00 g/mol
LogP1.48
Rot. Bonds3

About 1-butyl-1H-imidazol-1-ium tetrafluoroborate

1-butyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 57350046) has the molecular formula C7H13BF4N2 and a molecular weight of 212.00 g/mol. Its IUPAC name is 1-butyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-butyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID57350046
Molecular FormulaC7H13BF4N2
Molecular Weight212.00 g/mol
Exact Mass212.11
IUPAC Name1-butyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C7H12N2.BF4/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)5/h4,6-7H,2-3,5H2,1H3;/q;-1/p+1
InChIKeyHTKNJUURIUUHLL-UHFFFAOYSA-O
XLogP1.48
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.00
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-butyl-1H-imidazol-1-ium tetrafluoroborate (CID 57350046) is 1-butyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-butyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-butyl-1H-imidazol-1-ium tetrafluoroborate is CCCC[NH+]1C=CN=C1.F[B-](F)(F)F.
What is the InChIKey of 1-butyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is HTKNJUURIUUHLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2.BF4/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)5/h4,6-7H,2-3,5H2,1H3;/q;-1/p+1.
What are the key properties of 1-butyl-1H-imidazol-1-ium tetrafluoroborate?
1-butyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 212.00 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 57350046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).