1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium

C9H17F3NO+ — CID 138687379

IUPAC1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)F)CCCC1
InChIInChI=1S/C9H17F3NO/c1-13(4-2-3-5-13)6-7-14-8-9(10,11)12/h2-8H2,1H3/q+1
InChIKeyJECGXSVWGMSRJY-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.81
Rot. Bonds4

About 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium

1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium (PubChem CID 138687379) has the molecular formula C9H17F3NO+ and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium
PubChem CID138687379
Molecular FormulaC9H17F3NO+
Molecular Weight212.23 g/mol
Exact Mass212.13
IUPAC Name1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium
SMILESC[N+]1(CCOCC(F)(F)F)CCCC1
InChIInChI=1S/C9H17F3NO/c1-13(4-2-3-5-13)6-7-14-8-9(10,11)12/h2-8H2,1H3/q+1
InChIKeyJECGXSVWGMSRJY-UHFFFAOYSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium (CID 138687379) is 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium is C[N+]1(CCOCC(F)(F)F)CCCC1.
What is the InChIKey of 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium?
The InChIKey is JECGXSVWGMSRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3NO/c1-13(4-2-3-5-13)6-7-14-8-9(10,11)12/h2-8H2,1H3/q+1.
What are the key properties of 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium?
1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium has a molecular weight of 212.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 138687379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).