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

C14H26F3NO3 — CID 66838671

IUPAC1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCC(C)C[N+]1(COC(C)C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H26NO.C2HF3O2/c1-11(2)9-13(7-5-6-8-13)10-14-12(3)4;3-2(4,5)1(6)7/h11-12H,5-10H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyAAFMXRFODCLIOQ-UHFFFAOYSA-M
MW313.36 g/mol
LogP1.93
Rot. Bonds5

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

1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 66838671) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
PubChem CID66838671
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Name1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCC(C)C[N+]1(COC(C)C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H26NO.C2HF3O2/c1-11(2)9-13(7-5-6-8-13)10-14-12(3)4;3-2(4,5)1(6)7/h11-12H,5-10H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyAAFMXRFODCLIOQ-UHFFFAOYSA-M
XLogP1.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.93
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-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate (CID 66838671) is 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate is CC(C)C[N+]1(COC(C)C)CCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is AAFMXRFODCLIOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO.C2HF3O2/c1-11(2)9-13(7-5-6-8-13)10-14-12(3)4;3-2(4,5)1(6)7/h11-12H,5-10H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 313.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 66838671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).