1-ethylpyridin-1-ium;2,2,2-trifluoroacetate

C9H10F3NO2 — CID 11470068

IUPAC1-ethylpyridin-1-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H10N.C2HF3O2/c1-2-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,2H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyKRZJGQOCEVNBKP-UHFFFAOYSA-M
MW221.18 g/mol
LogP0.29
Rot. Bonds1

About 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate

1-ethylpyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 11470068) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-ethylpyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID11470068
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name1-ethylpyridin-1-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H10N.C2HF3O2/c1-2-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,2H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyKRZJGQOCEVNBKP-UHFFFAOYSA-M
XLogP0.29
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.29
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 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate (CID 11470068) is 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate is CC[n+]1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is KRZJGQOCEVNBKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N.C2HF3O2/c1-2-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,2H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate?
1-ethylpyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 221.18 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11470068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).