(4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

C8H12F3NO3 — CID 87894400

IUPAC(4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCC1CC[N+]([O-])(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3/c1-6-2-4-12(14,5-3-6)15-7(13)8(9,10)11/h6H,2-5H2,1H3
InChIKeyDOUQPZDIUUHQGO-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.75
Rot. Bonds1

About (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

(4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 87894400) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID87894400
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCC1CC[N+]([O-])(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3/c1-6-2-4-12(14,5-3-6)15-7(13)8(9,10)11/h6H,2-5H2,1H3
InChIKeyDOUQPZDIUUHQGO-UHFFFAOYSA-N
XLogP1.75
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 87894400) is (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is CC1CC[N+]([O-])(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is DOUQPZDIUUHQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-6-2-4-12(14,5-3-6)15-7(13)8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 227.18 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87894400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).