3-butyl-1-octylpyrrolidin-1-ium fluoride

C16H34FN — CID 171571275

IUPAC3-butyl-1-octylpyrrolidin-1-ium fluoride
SMILESCCCCCCCC[NH+]1CCC(CCCC)C1.[F-]
InChIInChI=1S/C16H33N.FH/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;/h16H,3-15H2,1-2H3;1H
InChIKeyXVAZDXKPJLOSSI-UHFFFAOYSA-N
MW259.45 g/mol
LogP0.45
Rot. Bonds10

About 3-butyl-1-octylpyrrolidin-1-ium fluoride

3-butyl-1-octylpyrrolidin-1-ium fluoride (PubChem CID 171571275) has the molecular formula C16H34FN and a molecular weight of 259.45 g/mol. Its IUPAC name is 3-butyl-1-octylpyrrolidin-1-ium fluoride.

Molecular Properties

Compound Name3-butyl-1-octylpyrrolidin-1-ium fluoride
PubChem CID171571275
Molecular FormulaC16H34FN
Molecular Weight259.45 g/mol
Exact Mass259.27
IUPAC Name3-butyl-1-octylpyrrolidin-1-ium fluoride
SMILESCCCCCCCC[NH+]1CCC(CCCC)C1.[F-]
InChIInChI=1S/C16H33N.FH/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;/h16H,3-15H2,1-2H3;1H
InChIKeyXVAZDXKPJLOSSI-UHFFFAOYSA-N
XLogP0.45
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.45
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
1,3-di(tridecyl)pyrrolidin-1-ium bromide
CID 162511807
1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
3-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-octylpyrrolidin-1-ium fluoride?
The IUPAC name of 3-butyl-1-octylpyrrolidin-1-ium fluoride (CID 171571275) is 3-butyl-1-octylpyrrolidin-1-ium fluoride.
What is the SMILES notation for 3-butyl-1-octylpyrrolidin-1-ium fluoride?
The canonical SMILES for 3-butyl-1-octylpyrrolidin-1-ium fluoride is CCCCCCCC[NH+]1CCC(CCCC)C1.[F-].
What is the InChIKey of 3-butyl-1-octylpyrrolidin-1-ium fluoride?
The InChIKey is XVAZDXKPJLOSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N.FH/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;/h16H,3-15H2,1-2H3;1H.
What are the key properties of 3-butyl-1-octylpyrrolidin-1-ium fluoride?
3-butyl-1-octylpyrrolidin-1-ium fluoride has a molecular weight of 259.45 g/mol, XLogP of 0.45, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-octylpyrrolidin-1-ium fluoride is sourced from PubChem (CID 171571275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).