1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium

C12H20F6NO+ — CID 159621230

IUPAC1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)CC(F)(F)C(F)F)CCCC1
InChIInChI=1S/C12H20F6NO/c1-19(4-2-3-5-19)6-7-20-9-11(15,16)8-12(17,18)10(13)14/h10H,2-9H2,1H3/q+1
InChIKeyOZZMZYQOKLSGNK-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.17
Rot. Bonds8

About 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium

1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium (PubChem CID 159621230) has the molecular formula C12H20F6NO+ and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium
PubChem CID159621230
Molecular FormulaC12H20F6NO+
Molecular Weight308.29 g/mol
Exact Mass308.14
IUPAC Name1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)CC(F)(F)C(F)F)CCCC1
InChIInChI=1S/C12H20F6NO/c1-19(4-2-3-5-19)6-7-20-9-11(15,16)8-12(17,18)10(13)14/h10H,2-9H2,1H3/q+1
InChIKeyOZZMZYQOKLSGNK-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.17
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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Related Compounds

1-Methyl-3-(4,4,4-trifluorobutoxy)pyrrolidine
CID 18722941
3,3-Difluoro-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 58140093
N-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]-N-pentylpentan-1-amine
CID 59383789
(3S)-1-(2-ethoxyethyl)-3-fluoropyrrolidine
CID 88974397
1-(2-Ethoxyethyl)-3-fluoropyrrolidine
CID 130400124
1-[2-(2,2,3,3,4,4,5,5-Octafluoropentoxy)ethyl]pyrrolidine
CID 134263884
1-[1-(2,2,3,3,4,4,5,5-Octafluoropentoxy)ethyl]pyrrolidine
CID 134263894
N-ethyl-N-methyl-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethanamine
CID 134276371
1-Methyl-1-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]piperidin-1-ium
CID 134276374
N-methyl-N-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]butan-1-amine
CID 134276376
Diethyl-methyl-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)ethyl]azanium
CID 134276378
[1,1,2,2,3,4,4-Heptafluoro-5-(2-pyrrolidin-1-ylethoxy)pentan-3-yl]phosphane
CID 134276384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium (CID 159621230) is 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium is C[N+]1(CCOCC(F)(F)CC(F)(F)C(F)F)CCCC1.
What is the InChIKey of 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium?
The InChIKey is OZZMZYQOKLSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6NO/c1-19(4-2-3-5-19)6-7-20-9-11(15,16)8-12(17,18)10(13)14/h10H,2-9H2,1H3/q+1.
What are the key properties of 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium?
1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium has a molecular weight of 308.29 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,4,4,5,5-hexafluoropentoxy)ethyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 159621230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).