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

C13H21F3NO2+ — CID 57468114

IUPAC(1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(O[N+]1(C2CCCCC2)CCCCC1)C(F)(F)F
InChIInChI=1S/C13H21F3NO2/c14-13(15,16)12(18)19-17(9-5-2-6-10-17)11-7-3-1-4-8-11/h11H,1-10H2/q+1
InChIKeyRPGWAEPLEOZTOA-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.34
Rot. Bonds2

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

(1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468114) has the molecular formula C13H21F3NO2+ and a molecular weight of 280.31 g/mol. Its IUPAC name is (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468114
Molecular FormulaC13H21F3NO2+
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name(1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(O[N+]1(C2CCCCC2)CCCCC1)C(F)(F)F
InChIInChI=1S/C13H21F3NO2/c14-13(15,16)12(18)19-17(9-5-2-6-10-17)11-7-3-1-4-8-11/h11H,1-10H2/q+1
InChIKeyRPGWAEPLEOZTOA-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.34
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-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468114) is (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is O=C(O[N+]1(C2CCCCC2)CCCCC1)C(F)(F)F.
What is the InChIKey of (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is RPGWAEPLEOZTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3NO2/c14-13(15,16)12(18)19-17(9-5-2-6-10-17)11-7-3-1-4-8-11/h11H,1-10H2/q+1.
What are the key properties of (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 280.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).