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

C9H17F3INO — CID 138687378

IUPAC1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide
SMILESC[N+]1(CCOCC(F)(F)F)CCCC1.[I-]
InChIInChI=1S/C9H17F3NO.HI/c1-13(4-2-3-5-13)6-7-14-8-9(10,11)12;/h2-8H2,1H3;1H/q+1;/p-1
InChIKeyIZOXSNHBFXKTAO-UHFFFAOYSA-M
MW339.14 g/mol
LogP-1.19
Rot. Bonds4

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

1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide (PubChem CID 138687378) has the molecular formula C9H17F3INO and a molecular weight of 339.14 g/mol. Its IUPAC name is 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide
PubChem CID138687378
Molecular FormulaC9H17F3INO
Molecular Weight339.14 g/mol
Exact Mass339.03
IUPAC Name1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide
SMILESC[N+]1(CCOCC(F)(F)F)CCCC1.[I-]
InChIInChI=1S/C9H17F3NO.HI/c1-13(4-2-3-5-13)6-7-14-8-9(10,11)12;/h2-8H2,1H3;1H/q+1;/p-1
InChIKeyIZOXSNHBFXKTAO-UHFFFAOYSA-M
XLogP-1.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 iodide?
The IUPAC name of 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide (CID 138687378) is 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide is C[N+]1(CCOCC(F)(F)F)CCCC1.[I-].
What is the InChIKey of 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide?
The InChIKey is IZOXSNHBFXKTAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17F3NO.HI/c1-13(4-2-3-5-13)6-7-14-8-9(10,11)12;/h2-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide?
1-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-1-ium iodide has a molecular weight of 339.14 g/mol, XLogP of -1.19, 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 iodide is sourced from PubChem (CID 138687378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).