(4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate

C8H9F3N2O2 — CID 66657907

IUPAC(4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESN#CC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)7(14)15-13-3-1-6(5-12)2-4-13/h6H,1-4H2
InChIKeyARLGRNZGOYKWRC-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.24
Rot. Bonds1

About (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate

(4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 66657907) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID66657907
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name(4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESN#CC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)7(14)15-13-3-1-6(5-12)2-4-13/h6H,1-4H2
InChIKeyARLGRNZGOYKWRC-UHFFFAOYSA-N
XLogP1.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate (CID 66657907) is (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate is N#CC1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is ARLGRNZGOYKWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)7(14)15-13-3-1-6(5-12)2-4-13/h6H,1-4H2.
What are the key properties of (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate?
(4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 222.17 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanopiperidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 66657907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).