3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium

C9H10F3NO3 — CID 14402953

IUPAC3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCOc1c(OCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C9H10F3NO3/c1-6-8(15-2)7(3-4-13(6)14)16-5-9(10,11)12/h3-4H,5H2,1-2H3
InChIKeyXEJXXIMVDRQOMG-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.58
Rot. Bonds3

About 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium

3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium (PubChem CID 14402953) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium.

Molecular Properties

Compound Name3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
PubChem CID14402953
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCOc1c(OCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C9H10F3NO3/c1-6-8(15-2)7(3-4-13(6)14)16-5-9(10,11)12/h3-4H,5H2,1-2H3
InChIKeyXEJXXIMVDRQOMG-UHFFFAOYSA-N
XLogP1.58
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The IUPAC name of 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium (CID 14402953) is 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium.
What is the SMILES notation for 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The canonical SMILES for 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium is COc1c(OCC(F)(F)F)cc[n+]([O-])c1C.
What is the InChIKey of 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The InChIKey is XEJXXIMVDRQOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-6-8(15-2)7(3-4-13(6)14)16-5-9(10,11)12/h3-4H,5H2,1-2H3.
What are the key properties of 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium has a molecular weight of 237.18 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium is sourced from PubChem (CID 14402953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).