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

C12H18F8NO+ — CID 138687386

IUPAC1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1
InChIInChI=1S/C12H18F8NO/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-8H2,1H3/q+1
InChIKeyYNPHZBFXTIKMDN-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.41
Rot. Bonds8

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

1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium (PubChem CID 138687386) has the molecular formula C12H18F8NO+ and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium
PubChem CID138687386
Molecular FormulaC12H18F8NO+
Molecular Weight344.27 g/mol
Exact Mass344.13
IUPAC Name1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1
InChIInChI=1S/C12H18F8NO/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-8H2,1H3/q+1
InChIKeyYNPHZBFXTIKMDN-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium (CID 138687386) is 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium is C[N+]1(CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)CCCC1.
What is the InChIKey of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium?
The InChIKey is YNPHZBFXTIKMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8NO/c1-21(4-2-3-5-21)6-7-22-8-10(15,16)12(19,20)11(17,18)9(13)14/h9H,2-8H2,1H3/q+1.
What are the key properties of 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium?
1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium has a molecular weight of 344.27 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 138687386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).