1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone

C17H25FNO+ — CID 159819662

IUPAC1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone
SMILESCc1cc(F)cc(C)c1CC(=O)C1CCCC[N+]1(C)C
InChIInChI=1S/C17H25FNO/c1-12-9-14(18)10-13(2)15(12)11-17(20)16-7-5-6-8-19(16,3)4/h9-10,16H,5-8,11H2,1-4H3/q+1
InChIKeyNMBLDLXGOJSVHS-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.18
Rot. Bonds3

About 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone

1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone (PubChem CID 159819662) has the molecular formula C17H25FNO+ and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone
PubChem CID159819662
Molecular FormulaC17H25FNO+
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone
SMILESCc1cc(F)cc(C)c1CC(=O)C1CCCC[N+]1(C)C
InChIInChI=1S/C17H25FNO/c1-12-9-14(18)10-13(2)15(12)11-17(20)16-7-5-6-8-19(16,3)4/h9-10,16H,5-8,11H2,1-4H3/q+1
InChIKeyNMBLDLXGOJSVHS-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone?
The IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone (CID 159819662) is 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone?
The canonical SMILES for 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone is Cc1cc(F)cc(C)c1CC(=O)C1CCCC[N+]1(C)C.
What is the InChIKey of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone?
The InChIKey is NMBLDLXGOJSVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FNO/c1-12-9-14(18)10-13(2)15(12)11-17(20)16-7-5-6-8-19(16,3)4/h9-10,16H,5-8,11H2,1-4H3/q+1.
What are the key properties of 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone?
1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone has a molecular weight of 278.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethylpiperidin-1-ium-2-yl)-2-(4-fluoro-2,6-dimethylphenyl)ethanone is sourced from PubChem (CID 159819662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).