1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone

C13H20FNO — CID 130217046

IUPAC1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone
SMILESC/C=C\C(=C/C)C1(F)CCN(C(C)=O)CC1
InChIInChI=1S/C13H20FNO/c1-4-6-12(5-2)13(14)7-9-15(10-8-13)11(3)16/h4-6H,7-10H2,1-3H3/b6-4-,12-5+
InChIKeyKDUYGMQQGIKYSH-GLNLJRCCSA-N
MW225.31 g/mol
LogP2.86
Rot. Bonds2

About 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone

1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone (PubChem CID 130217046) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone
PubChem CID130217046
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone
SMILESC/C=C\C(=C/C)C1(F)CCN(C(C)=O)CC1
InChIInChI=1S/C13H20FNO/c1-4-6-12(5-2)13(14)7-9-15(10-8-13)11(3)16/h4-6H,7-10H2,1-3H3/b6-4-,12-5+
InChIKeyKDUYGMQQGIKYSH-GLNLJRCCSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone (CID 130217046) is 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone is C/C=C\C(=C/C)C1(F)CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone?
The InChIKey is KDUYGMQQGIKYSH-GLNLJRCCSA-N. The full InChI is InChI=1S/C13H20FNO/c1-4-6-12(5-2)13(14)7-9-15(10-8-13)11(3)16/h4-6H,7-10H2,1-3H3/b6-4-,12-5+.
What are the key properties of 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone?
1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone has a molecular weight of 225.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 130217046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).