1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate

C12H22F3NO3 — CID 66838794

IUPAC1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCC[N+]1(COC(C)C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H22NO.C2HF3O2/c1-4-11(7-5-6-8-11)9-12-10(2)3;3-2(4,5)1(6)7/h10H,4-9H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyUNBQMRMWUXZELN-UHFFFAOYSA-M
MW285.31 g/mol
LogP1.30
Rot. Bonds4

About 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate

1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 66838794) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
PubChem CID66838794
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Name1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCC[N+]1(COC(C)C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H22NO.C2HF3O2/c1-4-11(7-5-6-8-11)9-12-10(2)3;3-2(4,5)1(6)7/h10H,4-9H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyUNBQMRMWUXZELN-UHFFFAOYSA-M
XLogP1.30
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate (CID 66838794) is 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate is CC[N+]1(COC(C)C)CCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is UNBQMRMWUXZELN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO.C2HF3O2/c1-4-11(7-5-6-8-11)9-12-10(2)3;3-2(4,5)1(6)7/h10H,4-9H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 285.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 66838794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).