(1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

C8H13F3NO2+ — CID 57468105

IUPAC(1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESC[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C8H13F3NO2/c1-12(5-3-2-4-6-12)14-7(13)8(9,10)11/h2-6H2,1H3/q+1
InChIKeySUOSZZOVWZGTSG-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.64
Rot. Bonds1

About (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

(1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468105) has the molecular formula C8H13F3NO2+ and a molecular weight of 212.19 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468105
Molecular FormulaC8H13F3NO2+
Molecular Weight212.19 g/mol
Exact Mass212.09
IUPAC Name(1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESC[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C8H13F3NO2/c1-12(5-3-2-4-6-12)14-7(13)8(9,10)11/h2-6H2,1H3/q+1
InChIKeySUOSZZOVWZGTSG-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468105) is (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is C[N+]1(OC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is SUOSZZOVWZGTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3NO2/c1-12(5-3-2-4-6-12)14-7(13)8(9,10)11/h2-6H2,1H3/q+1.
What are the key properties of (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 212.19 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).