(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one

C21H19F2NO — CID 15507192

IUPAC(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
SMILESCCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C21H19F2NO/c1-2-24-13-17(11-15-3-7-19(22)8-4-15)21(25)18(14-24)12-16-5-9-20(23)10-6-16/h3-12H,2,13-14H2,1H3/b17-11+,18-12+
InChIKeyDTBIYAAYPAYSJW-JYFOCSDGSA-N
MW339.39 g/mol
LogP4.34
Rot. Bonds3

About (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 15507192) has the molecular formula C21H19F2NO and a molecular weight of 339.39 g/mol. Its IUPAC name is (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
PubChem CID15507192
Molecular FormulaC21H19F2NO
Molecular Weight339.39 g/mol
Exact Mass339.14
IUPAC Name(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
SMILESCCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C21H19F2NO/c1-2-24-13-17(11-15-3-7-19(22)8-4-15)21(25)18(14-24)12-16-5-9-20(23)10-6-16/h3-12H,2,13-14H2,1H3/b17-11+,18-12+
InChIKeyDTBIYAAYPAYSJW-JYFOCSDGSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one (CID 15507192) is (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is CCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1.
What is the InChIKey of (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is DTBIYAAYPAYSJW-JYFOCSDGSA-N. The full InChI is InChI=1S/C21H19F2NO/c1-2-24-13-17(11-15-3-7-19(22)8-4-15)21(25)18(14-24)12-16-5-9-20(23)10-6-16/h3-12H,2,13-14H2,1H3/b17-11+,18-12+.
What are the key properties of (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 339.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 15507192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).