[(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate

C9H10F3NO3 — CID 87105327

IUPAC[(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate
SMILESO=C(/C=C1\CCCNC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(15)16-7(14)4-6-2-1-3-13-5-6/h4,13H,1-3,5H2/b6-4+
InChIKeyXKKAEIDLUSBJKD-GQCTYLIASA-N
MW237.18 g/mol
LogP0.93
Rot. Bonds1

About [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate

[(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate (PubChem CID 87105327) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate
PubChem CID87105327
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name[(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate
SMILESO=C(/C=C1\CCCNC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(15)16-7(14)4-6-2-1-3-13-5-6/h4,13H,1-3,5H2/b6-4+
InChIKeyXKKAEIDLUSBJKD-GQCTYLIASA-N
XLogP0.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate (CID 87105327) is [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate is O=C(/C=C1\CCCNC1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate?
The InChIKey is XKKAEIDLUSBJKD-GQCTYLIASA-N. The full InChI is InChI=1S/C9H10F3NO3/c10-9(11,12)8(15)16-7(14)4-6-2-1-3-13-5-6/h4,13H,1-3,5H2/b6-4+.
What are the key properties of [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate?
[(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate has a molecular weight of 237.18 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-piperidin-3-ylideneacetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87105327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).