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

C7H12F3NO — CID 162546829

IUPAC1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium
SMILESC[N+]1([O-])CCCC(C(F)(F)F)C1
InChIInChI=1S/C7H12F3NO/c1-11(12)4-2-3-6(5-11)7(8,9)10/h6H,2-5H2,1H3
InChIKeyWKJGISOGIQTCMN-UHFFFAOYSA-N
MW183.17 g/mol
LogP1.90
Rot. Bonds

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

1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium (PubChem CID 162546829) has the molecular formula C7H12F3NO and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium
PubChem CID162546829
Molecular FormulaC7H12F3NO
Molecular Weight183.17 g/mol
Exact Mass183.09
IUPAC Name1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium
SMILESC[N+]1([O-])CCCC(C(F)(F)F)C1
InChIInChI=1S/C7H12F3NO/c1-11(12)4-2-3-6(5-11)7(8,9)10/h6H,2-5H2,1H3
InChIKeyWKJGISOGIQTCMN-UHFFFAOYSA-N
XLogP1.90
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 51.90
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-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium?
The IUPAC name of 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium (CID 162546829) is 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium?
The canonical SMILES for 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium is C[N+]1([O-])CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium?
The InChIKey is WKJGISOGIQTCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO/c1-11(12)4-2-3-6(5-11)7(8,9)10/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium?
1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium has a molecular weight of 183.17 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxido-3-(trifluoromethyl)piperidin-1-ium is sourced from PubChem (CID 162546829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).