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

C9H10F3NO2 — CID 87570121

IUPAC(4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESC#CC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO2/c1-2-7-3-5-13(6-4-7)15-8(14)9(10,11)12/h1,7H,3-6H2
InChIKeyGCWHVDOSRAYVFX-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.35
Rot. Bonds1

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

(4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 87570121) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID87570121
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESC#CC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H10F3NO2/c1-2-7-3-5-13(6-4-7)15-8(14)9(10,11)12/h1,7H,3-6H2
InChIKeyGCWHVDOSRAYVFX-UHFFFAOYSA-N
XLogP1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate (CID 87570121) is (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate is C#CC1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is GCWHVDOSRAYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-2-7-3-5-13(6-4-7)15-8(14)9(10,11)12/h1,7H,3-6H2.
What are the key properties of (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate?
(4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 221.18 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylpiperidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87570121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).