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

C14H17F3NO2+ — CID 57468110

IUPAC(1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(O[N+]1(Cc2ccccc2)CCCCC1)C(F)(F)F
InChIInChI=1S/C14H17F3NO2/c15-14(16,17)13(19)20-18(9-5-2-6-10-18)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2/q+1
InChIKeyWTYFYSYRYMOOHZ-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.21
Rot. Bonds3

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

(1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468110) has the molecular formula C14H17F3NO2+ and a molecular weight of 288.29 g/mol. Its IUPAC name is (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468110
Molecular FormulaC14H17F3NO2+
Molecular Weight288.29 g/mol
Exact Mass288.12
IUPAC Name(1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESO=C(O[N+]1(Cc2ccccc2)CCCCC1)C(F)(F)F
InChIInChI=1S/C14H17F3NO2/c15-14(16,17)13(19)20-18(9-5-2-6-10-18)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2/q+1
InChIKeyWTYFYSYRYMOOHZ-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.21
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-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468110) is (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is O=C(O[N+]1(Cc2ccccc2)CCCCC1)C(F)(F)F.
What is the InChIKey of (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is WTYFYSYRYMOOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3NO2/c15-14(16,17)13(19)20-18(9-5-2-6-10-18)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2/q+1.
What are the key properties of (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 288.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).