1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one

C7H11F3NO+ — CID 20802238

IUPAC1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one
SMILESC[N+]1(C(F)(F)F)CCCC(=O)C1
InChIInChI=1S/C7H11F3NO/c1-11(7(8,9)10)4-2-3-6(12)5-11/h2-5H2,1H3/q+1
InChIKeyNGXCZROYTQIQSQ-UHFFFAOYSA-N
MW182.16 g/mol
LogP1.32
Rot. Bonds

About 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one

1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one (PubChem CID 20802238) has the molecular formula C7H11F3NO+ and a molecular weight of 182.16 g/mol. Its IUPAC name is 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one.

Molecular Properties

Compound Name1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one
PubChem CID20802238
Molecular FormulaC7H11F3NO+
Molecular Weight182.16 g/mol
Exact Mass182.08
IUPAC Name1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one
SMILESC[N+]1(C(F)(F)F)CCCC(=O)C1
InChIInChI=1S/C7H11F3NO/c1-11(7(8,9)10)4-2-3-6(12)5-11/h2-5H2,1H3/q+1
InChIKeyNGXCZROYTQIQSQ-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one?
The IUPAC name of 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one (CID 20802238) is 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one.
What is the SMILES notation for 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one?
The canonical SMILES for 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one is C[N+]1(C(F)(F)F)CCCC(=O)C1.
What is the InChIKey of 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one?
The InChIKey is NGXCZROYTQIQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3NO/c1-11(7(8,9)10)4-2-3-6(12)5-11/h2-5H2,1H3/q+1.
What are the key properties of 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one?
1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one has a molecular weight of 182.16 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(trifluoromethyl)piperidin-1-ium-3-one is sourced from PubChem (CID 20802238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).