1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one

C13H21FN2O — CID 143834955

IUPAC1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one
SMILESC/C=C(F)\C=C/CN1CCN(C(=O)CC)CC1
InChIInChI=1S/C13H21FN2O/c1-3-12(14)6-5-7-15-8-10-16(11-9-15)13(17)4-2/h3,5-6H,4,7-11H2,1-2H3/b6-5-,12-3+
InChIKeyQEEMBQRUWTZYGR-JQFMXUTPSA-N
MW240.32 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one

1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one (PubChem CID 143834955) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one
PubChem CID143834955
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one
SMILESC/C=C(F)\C=C/CN1CCN(C(=O)CC)CC1
InChIInChI=1S/C13H21FN2O/c1-3-12(14)6-5-7-15-8-10-16(11-9-15)13(17)4-2/h3,5-6H,4,7-11H2,1-2H3/b6-5-,12-3+
InChIKeyQEEMBQRUWTZYGR-JQFMXUTPSA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.97
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-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one (CID 143834955) is 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one is C/C=C(F)\C=C/CN1CCN(C(=O)CC)CC1.
What is the InChIKey of 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one?
The InChIKey is QEEMBQRUWTZYGR-JQFMXUTPSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-3-12(14)6-5-7-15-8-10-16(11-9-15)13(17)4-2/h3,5-6H,4,7-11H2,1-2H3/b6-5-,12-3+.
What are the key properties of 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one?
1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one has a molecular weight of 240.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143834955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).