ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde

C11H16F3NO3 — CID 175742529

IUPACethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)C=C1CCNCC1.O=CC(F)(F)F
InChIInChI=1S/C9H15NO2.C2HF3O/c1-2-12-9(11)7-8-3-5-10-6-4-8;3-2(4,5)1-6/h7,10H,2-6H2,1H3;1H
InChIKeyZXCVQXGDSGMDKB-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.61
Rot. Bonds2

About ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde

ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde (PubChem CID 175742529) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nameethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde
PubChem CID175742529
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nameethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)C=C1CCNCC1.O=CC(F)(F)F
InChIInChI=1S/C9H15NO2.C2HF3O/c1-2-12-9(11)7-8-3-5-10-6-4-8;3-2(4,5)1-6/h7,10H,2-6H2,1H3;1H
InChIKeyZXCVQXGDSGMDKB-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde (CID 175742529) is ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde is CCOC(=O)C=C1CCNCC1.O=CC(F)(F)F.
What is the InChIKey of ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZXCVQXGDSGMDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C2HF3O/c1-2-12-9(11)7-8-3-5-10-6-4-8;3-2(4,5)1-6/h7,10H,2-6H2,1H3;1H.
What are the key properties of ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde?
ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde has a molecular weight of 267.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-piperidin-4-ylideneacetate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 175742529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).