1-but-3-yn-2-ylimidazole tetrafluoroborate

C7H8BF4N2- — CID 175233094

IUPAC1-but-3-yn-2-ylimidazole tetrafluoroborate
SMILESC#CC(C)n1ccnc1.F[B-](F)(F)F
InChIInChI=1S/C7H8N2.BF4/c1-3-7(2)9-5-4-8-6-9;2-1(3,4)5/h1,4-7H,2H3;/q;-1
InChIKeyKZLCDNOFGVDJME-UHFFFAOYSA-N
MW206.96 g/mol
LogP2.38
Rot. Bonds1

About 1-but-3-yn-2-ylimidazole tetrafluoroborate

1-but-3-yn-2-ylimidazole tetrafluoroborate (PubChem CID 175233094) has the molecular formula C7H8BF4N2- and a molecular weight of 206.96 g/mol. Its IUPAC name is 1-but-3-yn-2-ylimidazole tetrafluoroborate.

Molecular Properties

Compound Name1-but-3-yn-2-ylimidazole tetrafluoroborate
PubChem CID175233094
Molecular FormulaC7H8BF4N2-
Molecular Weight206.96 g/mol
Exact Mass207.07
IUPAC Name1-but-3-yn-2-ylimidazole tetrafluoroborate
SMILESC#CC(C)n1ccnc1.F[B-](F)(F)F
InChIInChI=1S/C7H8N2.BF4/c1-3-7(2)9-5-4-8-6-9;2-1(3,4)5/h1,4-7H,2H3;/q;-1
InChIKeyKZLCDNOFGVDJME-UHFFFAOYSA-N
XLogP2.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.96
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-yn-2-ylimidazole tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-chloroethyl)imidazole
CID 22400425
ethane;methane;1-propan-2-ylimidazole
CID 159501500
1-imidazol-1-ylethanol
CID 18366448
1-imidazol-1-yl-N,N-dimethylethanamine
CID 123720804
hydron;1-methylimidazole;tetrafluoroborate
CID 122361255
carbonic acid;1-propan-2-ylimidazole
CID 175084414
1-(1-nitrosoethyl)imidazole
CID 54257439
boric acid;1-but-3-en-2-ylimidazole
CID 174786632
1-(dibromomethyl)imidazole
CID 175175892
1-(3-ethylpentan-2-yl)imidazole
CID 174620112
2-imidazol-1-ylpropanoic acid
CID 16788764
3-imidazol-1-yl-2-methylbutan-1-ol
CID 175456852

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-ylimidazole tetrafluoroborate?
The IUPAC name of 1-but-3-yn-2-ylimidazole tetrafluoroborate (CID 175233094) is 1-but-3-yn-2-ylimidazole tetrafluoroborate.
What is the SMILES notation for 1-but-3-yn-2-ylimidazole tetrafluoroborate?
The canonical SMILES for 1-but-3-yn-2-ylimidazole tetrafluoroborate is C#CC(C)n1ccnc1.F[B-](F)(F)F.
What is the InChIKey of 1-but-3-yn-2-ylimidazole tetrafluoroborate?
The InChIKey is KZLCDNOFGVDJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2.BF4/c1-3-7(2)9-5-4-8-6-9;2-1(3,4)5/h1,4-7H,2H3;/q;-1.
What are the key properties of 1-but-3-yn-2-ylimidazole tetrafluoroborate?
1-but-3-yn-2-ylimidazole tetrafluoroborate has a molecular weight of 206.96 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-ylimidazole tetrafluoroborate is sourced from PubChem (CID 175233094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).