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

C9H11F3NO2+ — CID 22955362

IUPAC1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCc1c(OCC(F)(F)F)cc[n+](O)c1C
InChIInChI=1S/C9H11F3NO2/c1-6-7(2)13(14)4-3-8(6)15-5-9(10,11)12/h3-4,14H,5H2,1-2H3/q+1
InChIKeyZPGIQVXVRZPGHL-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.77
Rot. Bonds2

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

1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium (PubChem CID 22955362) has the molecular formula C9H11F3NO2+ and a molecular weight of 222.19 g/mol. Its IUPAC name is 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
PubChem CID22955362
Molecular FormulaC9H11F3NO2+
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium
SMILESCc1c(OCC(F)(F)F)cc[n+](O)c1C
InChIInChI=1S/C9H11F3NO2/c1-6-7(2)13(14)4-3-8(6)15-5-9(10,11)12/h3-4,14H,5H2,1-2H3/q+1
InChIKeyZPGIQVXVRZPGHL-UHFFFAOYSA-N
XLogP1.77
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The IUPAC name of 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium (CID 22955362) is 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium.
What is the SMILES notation for 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The canonical SMILES for 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium is Cc1c(OCC(F)(F)F)cc[n+](O)c1C.
What is the InChIKey of 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
The InChIKey is ZPGIQVXVRZPGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3NO2/c1-6-7(2)13(14)4-3-8(6)15-5-9(10,11)12/h3-4,14H,5H2,1-2H3/q+1.
What are the key properties of 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium?
1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium has a molecular weight of 222.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,3-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium is sourced from PubChem (CID 22955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).