1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium

C9H12F8N+ — CID 87423736

IUPAC1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium
SMILESCCCC[N+]1(C)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H12F8N/c1-3-4-5-18(2)8(14,15)6(10,11)7(12,13)9(18,16)17/h3-5H2,1-2H3/q+1
InChIKeyYONDCGITXJOLEW-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.70
Rot. Bonds3

About 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium

1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium (PubChem CID 87423736) has the molecular formula C9H12F8N+ and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium
PubChem CID87423736
Molecular FormulaC9H12F8N+
Molecular Weight286.19 g/mol
Exact Mass286.08
IUPAC Name1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium
SMILESCCCC[N+]1(C)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H12F8N/c1-3-4-5-18(2)8(14,15)6(10,11)7(12,13)9(18,16)17/h3-5H2,1-2H3/q+1
InChIKeyYONDCGITXJOLEW-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium (CID 87423736) is 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium is CCCC[N+]1(C)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium?
The InChIKey is YONDCGITXJOLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F8N/c1-3-4-5-18(2)8(14,15)6(10,11)7(12,13)9(18,16)17/h3-5H2,1-2H3/q+1.
What are the key properties of 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium?
1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium has a molecular weight of 286.19 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,2,3,3,4,4,5,5-octafluoro-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 87423736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).