3-butyl-1-pentylpyrrolidin-1-ium fluoride

C13H28FN — CID 171570680

IUPAC3-butyl-1-pentylpyrrolidin-1-ium fluoride
SMILESCCCCC[NH+]1CCC(CCCC)C1.[F-]
InChIInChI=1S/C13H27N.FH/c1-3-5-7-10-14-11-9-13(12-14)8-6-4-2;/h13H,3-12H2,1-2H3;1H
InChIKeyAAYKOZXRHAJQEE-UHFFFAOYSA-N
MW217.37 g/mol
LogP-0.72
Rot. Bonds7

About 3-butyl-1-pentylpyrrolidin-1-ium fluoride

3-butyl-1-pentylpyrrolidin-1-ium fluoride (PubChem CID 171570680) has the molecular formula C13H28FN and a molecular weight of 217.37 g/mol. Its IUPAC name is 3-butyl-1-pentylpyrrolidin-1-ium fluoride.

Molecular Properties

Compound Name3-butyl-1-pentylpyrrolidin-1-ium fluoride
PubChem CID171570680
Molecular FormulaC13H28FN
Molecular Weight217.37 g/mol
Exact Mass217.22
IUPAC Name3-butyl-1-pentylpyrrolidin-1-ium fluoride
SMILESCCCCC[NH+]1CCC(CCCC)C1.[F-]
InChIInChI=1S/C13H27N.FH/c1-3-5-7-10-14-11-9-13(12-14)8-6-4-2;/h13H,3-12H2,1-2H3;1H
InChIKeyAAYKOZXRHAJQEE-UHFFFAOYSA-N
XLogP-0.72
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.37
LogP ≤ 5-0.72
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-octylpyrrolidin-1-ium fluoride
CID 171571275
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-butyl-1-pentylpiperidin-1-ium chloride
CID 171570455
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-propylpiperidin-1-ium fluoride
CID 171570345
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-pentylpyrrolidin-1-ium fluoride?
The IUPAC name of 3-butyl-1-pentylpyrrolidin-1-ium fluoride (CID 171570680) is 3-butyl-1-pentylpyrrolidin-1-ium fluoride.
What is the SMILES notation for 3-butyl-1-pentylpyrrolidin-1-ium fluoride?
The canonical SMILES for 3-butyl-1-pentylpyrrolidin-1-ium fluoride is CCCCC[NH+]1CCC(CCCC)C1.[F-].
What is the InChIKey of 3-butyl-1-pentylpyrrolidin-1-ium fluoride?
The InChIKey is AAYKOZXRHAJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.FH/c1-3-5-7-10-14-11-9-13(12-14)8-6-4-2;/h13H,3-12H2,1-2H3;1H.
What are the key properties of 3-butyl-1-pentylpyrrolidin-1-ium fluoride?
3-butyl-1-pentylpyrrolidin-1-ium fluoride has a molecular weight of 217.37 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-pentylpyrrolidin-1-ium fluoride is sourced from PubChem (CID 171570680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).