1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium

C13H20F8NO+ — CID 138687382

IUPAC1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
SMILESCC(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[N+]1(C)CCCCC1
InChIInChI=1S/C13H20F8NO/c1-9(22(2)6-4-3-5-7-22)23-8-11(16,17)13(20,21)12(18,19)10(14)15/h9-10H,3-8H2,1-2H3/q+1
InChIKeyOOOLITKFFQJXLE-UHFFFAOYSA-N
MW358.29 g/mol
LogP4.15
Rot. Bonds7

About 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium

1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium (PubChem CID 138687382) has the molecular formula C13H20F8NO+ and a molecular weight of 358.29 g/mol. Its IUPAC name is 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
PubChem CID138687382
Molecular FormulaC13H20F8NO+
Molecular Weight358.29 g/mol
Exact Mass358.14
IUPAC Name1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
SMILESCC(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[N+]1(C)CCCCC1
InChIInChI=1S/C13H20F8NO/c1-9(22(2)6-4-3-5-7-22)23-8-11(16,17)13(20,21)12(18,19)10(14)15/h9-10H,3-8H2,1-2H3/q+1
InChIKeyOOOLITKFFQJXLE-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethoxyethyl)-1-methylpiperidin-1-ium
CID 66652739
2,2,3,3,4,4,5,5-octafluoropentyl hypoiodite
CID 148632122
1-[4-[2-hydroxy-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
CID 58194915
5-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)oxy-1,1,2,2,3,3,4,4-octafluoropentane
CID 19761973
1,2,3,4,5,6-hexakis(2,2,3,3,4,4,5,5-octafluoropentoxy)-1,3,5,2,4,6-triazatriphosphinane
CID 146014385
2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethanamine
CID 134263886
1,1,2,2,3,3,4,4-octafluoro-5-(1,2,2-trifluoroethenoxy)pentane
CID 10018385
CID 58700662
CID 58700662
1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-4-ethyl-2-methylhexan-1-ol
CID 88547599
1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553766
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecoxy(trimethyl)silane
CID 14981318
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium (CID 138687382) is 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium is CC(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)[N+]1(C)CCCCC1.
What is the InChIKey of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
The InChIKey is OOOLITKFFQJXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F8NO/c1-9(22(2)6-4-3-5-7-22)23-8-11(16,17)13(20,21)12(18,19)10(14)15/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium?
1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium has a molecular weight of 358.29 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 138687382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).