4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate

C11H14F3NO2 — CID 118062447

IUPAC4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate
SMILESCCC[n+]1ccc(C)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H14N.C2HF3O2/c1-3-6-10-7-4-9(2)5-8-10;3-2(4,5)1(6)7/h4-5,7-8H,3,6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyYFTCTWDDXCYQKQ-UHFFFAOYSA-M
MW249.23 g/mol
LogP0.99
Rot. Bonds2

About 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate

4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 118062447) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID118062447
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate
SMILESCCC[n+]1ccc(C)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H14N.C2HF3O2/c1-3-6-10-7-4-9(2)5-8-10;3-2(4,5)1(6)7/h4-5,7-8H,3,6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyYFTCTWDDXCYQKQ-UHFFFAOYSA-M
XLogP0.99
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate (CID 118062447) is 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate is CCC[n+]1ccc(C)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is YFTCTWDDXCYQKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C2HF3O2/c1-3-6-10-7-4-9(2)5-8-10;3-2(4,5)1(6)7/h4-5,7-8H,3,6H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate?
4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 249.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propylpyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).