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

C9H15F3NO2+ — CID 57468111

IUPAC(1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCC[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C9H15F3NO2/c1-2-13(6-4-3-5-7-13)15-8(14)9(10,11)12/h2-7H2,1H3/q+1
InChIKeyHNTZBIDLNWOZPX-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.03
Rot. Bonds2

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

(1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468111) has the molecular formula C9H15F3NO2+ and a molecular weight of 226.22 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468111
Molecular FormulaC9H15F3NO2+
Molecular Weight226.22 g/mol
Exact Mass226.10
IUPAC Name(1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCC[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C9H15F3NO2/c1-2-13(6-4-3-5-7-13)15-8(14)9(10,11)12/h2-7H2,1H3/q+1
InChIKeyHNTZBIDLNWOZPX-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.03
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-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468111) is (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is CC[N+]1(OC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is HNTZBIDLNWOZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3NO2/c1-2-13(6-4-3-5-7-13)15-8(14)9(10,11)12/h2-7H2,1H3/q+1.
What are the key properties of (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 226.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).