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

C11H17F3NO2+ — CID 57468115

IUPAC(1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(O[N+]1(C2CCC2)CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3NO2/c12-11(13,14)10(16)17-15(9-5-4-6-9)7-2-1-3-8-15/h9H,1-8H2/q+1
InChIKeyLTYBRPBPQRGIHX-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.56
Rot. Bonds2

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

(1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468115) has the molecular formula C11H17F3NO2+ and a molecular weight of 252.26 g/mol. Its IUPAC name is (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468115
Molecular FormulaC11H17F3NO2+
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Name(1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(O[N+]1(C2CCC2)CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3NO2/c12-11(13,14)10(16)17-15(9-5-4-6-9)7-2-1-3-8-15/h9H,1-8H2/q+1
InChIKeyLTYBRPBPQRGIHX-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468115) is (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is O=C(O[N+]1(C2CCC2)CCCCC1)C(F)(F)F.
What is the InChIKey of (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is LTYBRPBPQRGIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3NO2/c12-11(13,14)10(16)17-15(9-5-4-6-9)7-2-1-3-8-15/h9H,1-8H2/q+1.
What are the key properties of (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 252.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).