ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate

C12H16F3NO3 — CID 21234973

IUPACethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\N1CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-2-19-11(18)9(10(17)12(13,14)15)8-16-6-4-3-5-7-16/h8H,2-7H2,1H3/b9-8-
InChIKeyYBRDVQWEKBKVFP-HJWRWDBZSA-N
MW279.26 g/mol
LogP2.05
Rot. Bonds4

About ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate

ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate (PubChem CID 21234973) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
PubChem CID21234973
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Nameethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\N1CCCCC1)C(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-2-19-11(18)9(10(17)12(13,14)15)8-16-6-4-3-5-7-16/h8H,2-7H2,1H3/b9-8-
InChIKeyYBRDVQWEKBKVFP-HJWRWDBZSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The IUPAC name of ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate (CID 21234973) is ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate.
What is the SMILES notation for ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The canonical SMILES for ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate is CCOC(=O)/C(=C\N1CCCCC1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
The InChIKey is YBRDVQWEKBKVFP-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-2-19-11(18)9(10(17)12(13,14)15)8-16-6-4-3-5-7-16/h8H,2-7H2,1H3/b9-8-.
What are the key properties of ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate?
ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate has a molecular weight of 279.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4,4,4-trifluoro-3-oxo-2-(piperidin-1-ylmethylidene)butanoate is sourced from PubChem (CID 21234973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).