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

C9H10F3NO2 — CID 11172066

IUPAC2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCc1c(OCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C9H10F3NO2/c1-6-7(2)13(14)4-3-8(6)15-5-9(10,11)12/h3-4H,5H2,1-2H3
InChIKeyGMSURXZOJDDQEF-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.88
Rot. Bonds2

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

2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium (PubChem CID 11172066) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium.

Molecular Properties

Compound Name2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
PubChem CID11172066
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCc1c(OCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C9H10F3NO2/c1-6-7(2)13(14)4-3-8(6)15-5-9(10,11)12/h3-4H,5H2,1-2H3
InChIKeyGMSURXZOJDDQEF-UHFFFAOYSA-N
XLogP1.88
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.88
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 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The IUPAC name of 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium (CID 11172066) is 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium.
What is the SMILES notation for 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The canonical SMILES for 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium is Cc1c(OCC(F)(F)F)cc[n+]([O-])c1C.
What is the InChIKey of 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The InChIKey is GMSURXZOJDDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-6-7(2)13(14)4-3-8(6)15-5-9(10,11)12/h3-4H,5H2,1-2H3.
What are the key properties of 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium has a molecular weight of 221.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium is sourced from PubChem (CID 11172066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).