6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one

C16H19F2N2O3+ — CID 159364575

IUPAC6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one
SMILESCCc1ccc[n+](O)c1-c1ccc(OCC(C)(F)F)n(C)c1=O
InChIInChI=1S/C16H19F2N2O3/c1-4-11-6-5-9-20(22)14(11)12-7-8-13(19(3)15(12)21)23-10-16(2,17)18/h5-9,22H,4,10H2,1-3H3/q+1
InChIKeyLAHFTMVPVXVJLQ-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.17
Rot. Bonds5

About 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one

6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one (PubChem CID 159364575) has the molecular formula C16H19F2N2O3+ and a molecular weight of 325.34 g/mol. Its IUPAC name is 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one
PubChem CID159364575
Molecular FormulaC16H19F2N2O3+
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one
SMILESCCc1ccc[n+](O)c1-c1ccc(OCC(C)(F)F)n(C)c1=O
InChIInChI=1S/C16H19F2N2O3/c1-4-11-6-5-9-20(22)14(11)12-7-8-13(19(3)15(12)21)23-10-16(2,17)18/h5-9,22H,4,10H2,1-3H3/q+1
InChIKeyLAHFTMVPVXVJLQ-UHFFFAOYSA-N
XLogP2.17
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one?
The IUPAC name of 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one (CID 159364575) is 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one.
What is the SMILES notation for 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one?
The canonical SMILES for 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one is CCc1ccc[n+](O)c1-c1ccc(OCC(C)(F)F)n(C)c1=O.
What is the InChIKey of 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one?
The InChIKey is LAHFTMVPVXVJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N2O3/c1-4-11-6-5-9-20(22)14(11)12-7-8-13(19(3)15(12)21)23-10-16(2,17)18/h5-9,22H,4,10H2,1-3H3/q+1.
What are the key properties of 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one?
6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one has a molecular weight of 325.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoropropoxy)-3-(3-ethyl-1-hydroxypyridin-1-ium-2-yl)-1-methylpyridin-2-one is sourced from PubChem (CID 159364575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).