2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium

C8H8F3NO2 — CID 66893521

IUPAC2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCc1ccc(OCC(F)(F)F)c[n+]1[O-]
InChIInChI=1S/C8H8F3NO2/c1-6-2-3-7(4-12(6)13)14-5-8(9,10)11/h2-4H,5H2,1H3
InChIKeyAJFDFFQAZHCRPP-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.57
Rot. Bonds2

About 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium

2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium (PubChem CID 66893521) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium
PubChem CID66893521
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCc1ccc(OCC(F)(F)F)c[n+]1[O-]
InChIInChI=1S/C8H8F3NO2/c1-6-2-3-7(4-12(6)13)14-5-8(9,10)11/h2-4H,5H2,1H3
InChIKeyAJFDFFQAZHCRPP-UHFFFAOYSA-N
XLogP1.57
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The IUPAC name of 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium (CID 66893521) is 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The canonical SMILES for 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium is Cc1ccc(OCC(F)(F)F)c[n+]1[O-].
What is the InChIKey of 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The InChIKey is AJFDFFQAZHCRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-6-2-3-7(4-12(6)13)14-5-8(9,10)11/h2-4H,5H2,1H3.
What are the key properties of 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium?
2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium has a molecular weight of 207.15 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxido-5-(2,2,2-trifluoroethoxy)pyridin-1-ium is sourced from PubChem (CID 66893521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).