1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone

C13H19FN2O — CID 155749593

IUPAC1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
SMILESC/C=C\C(=C/C=C\F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H19FN2O/c1-3-5-13(6-4-7-14)16-10-8-15(9-11-16)12(2)17/h3-7H,8-11H2,1-2H3/b5-3-,7-4-,13-6+
InChIKeyNBGWDRNWLRACBI-IVTITZADSA-N
MW238.31 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone

1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone (PubChem CID 155749593) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
PubChem CID155749593
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
SMILESC/C=C\C(=C/C=C\F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H19FN2O/c1-3-5-13(6-4-7-14)16-10-8-15(9-11-16)12(2)17/h3-7H,8-11H2,1-2H3/b5-3-,7-4-,13-6+
InChIKeyNBGWDRNWLRACBI-IVTITZADSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.09
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-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone (CID 155749593) is 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone is C/C=C\C(=C/C=C\F)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
The InChIKey is NBGWDRNWLRACBI-IVTITZADSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-3-5-13(6-4-7-14)16-10-8-15(9-11-16)12(2)17/h3-7H,8-11H2,1-2H3/b5-3-,7-4-,13-6+.
What are the key properties of 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone?
1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone has a molecular weight of 238.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155749593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).