4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde

C12H17FN2O — CID 143061330

IUPAC4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde
SMILESC/C=C\C(F)=C/C=C/N1CCN(C=O)CC1
InChIInChI=1S/C12H17FN2O/c1-2-4-12(13)5-3-6-14-7-9-15(11-16)10-8-14/h2-6,11H,7-10H2,1H3/b4-2-,6-3+,12-5+
InChIKeyLJVUFIYJVRDMAS-VMMVVCKDSA-N
MW224.28 g/mol
LogP1.70
Rot. Bonds4

About 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde

4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde (PubChem CID 143061330) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde
PubChem CID143061330
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde
SMILESC/C=C\C(F)=C/C=C/N1CCN(C=O)CC1
InChIInChI=1S/C12H17FN2O/c1-2-4-12(13)5-3-6-14-7-9-15(11-16)10-8-14/h2-6,11H,7-10H2,1H3/b4-2-,6-3+,12-5+
InChIKeyLJVUFIYJVRDMAS-VMMVVCKDSA-N
XLogP1.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde (CID 143061330) is 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde is C/C=C\C(F)=C/C=C/N1CCN(C=O)CC1.
What is the InChIKey of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde?
The InChIKey is LJVUFIYJVRDMAS-VMMVVCKDSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-2-4-12(13)5-3-6-14-7-9-15(11-16)10-8-14/h2-6,11H,7-10H2,1H3/b4-2-,6-3+,12-5+.
What are the key properties of 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde?
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde has a molecular weight of 224.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 143061330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).