1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one

C13H16F3NO — CID 164584726

IUPAC1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one
SMILESC=C/C=C(\C=C)CN1CCC(=O)C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO/c1-3-5-10(4-2)8-17-7-6-12(18)11(9-17)13(14,15)16/h3-5,11H,1-2,6-9H2/b10-5+
InChIKeyGXBCJWCEIGSMJA-BJMVGYQFSA-N
MW259.27 g/mol
LogP2.74
Rot. Bonds4

About 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one

1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one (PubChem CID 164584726) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one.

Molecular Properties

Compound Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one
PubChem CID164584726
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one
SMILESC=C/C=C(\C=C)CN1CCC(=O)C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO/c1-3-5-10(4-2)8-17-7-6-12(18)11(9-17)13(14,15)16/h3-5,11H,1-2,6-9H2/b10-5+
InChIKeyGXBCJWCEIGSMJA-BJMVGYQFSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one?
The IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one (CID 164584726) is 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one.
What is the SMILES notation for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one?
The canonical SMILES for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one is C=C/C=C(\C=C)CN1CCC(=O)C(C(F)(F)F)C1.
What is the InChIKey of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one?
The InChIKey is GXBCJWCEIGSMJA-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-3-5-10(4-2)8-17-7-6-12(18)11(9-17)13(14,15)16/h3-5,11H,1-2,6-9H2/b10-5+.
What are the key properties of 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one?
1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one has a molecular weight of 259.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-(trifluoromethyl)piperidin-4-one is sourced from PubChem (CID 164584726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).