4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde

C12H17FN2O — CID 155749526

IUPAC4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
SMILESC=C/C=C(\C=C(/C)F)N1CCN(C=O)CC1
InChIInChI=1S/C12H17FN2O/c1-3-4-12(9-11(2)13)15-7-5-14(10-16)6-8-15/h3-4,9-10H,1,5-8H2,2H3/b11-9+,12-4+
InChIKeyZSSCSPWYAWAXCI-NQGRXLCKSA-N
MW224.28 g/mol
LogP1.70
Rot. Bonds4

About 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde

4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde (PubChem CID 155749526) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
PubChem CID155749526
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
SMILESC=C/C=C(\C=C(/C)F)N1CCN(C=O)CC1
InChIInChI=1S/C12H17FN2O/c1-3-4-12(9-11(2)13)15-7-5-14(10-16)6-8-15/h3-4,9-10H,1,5-8H2,2H3/b11-9+,12-4+
InChIKeyZSSCSPWYAWAXCI-NQGRXLCKSA-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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Related Compounds

1-[4-(5-Fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123929687
1-[4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazin-1-yl]propan-1-one
CID 143834913
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]piperazine-1-carbaldehyde
CID 143061330
4-[(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienyl]piperazine-1-carbaldehyde
CID 143585656
1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
CID 155749593
1-(4-Hexa-2,4-dien-3-ylpiperazin-1-yl)ethanone
CID 123429031
1-[4-[(2Z,4Z,6E)-octa-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
CID 134277667
N-(1,6-dimethyl-2H-pyridin-3-yl)-N-methylformamide
CID 134406297
N-(1,6-dimethyl-2H-pyridin-3-yl)-N-propylformamide
CID 134406826
4-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]piperazine-1-carbaldehyde
CID 141373384
ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
CID 142506543
4-Cyclohepta-1,4,6-trien-1-ylpiperazine-1-carbaldehyde;ethane
CID 142850805

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde (CID 155749526) is 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde is C=C/C=C(\C=C(/C)F)N1CCN(C=O)CC1.
What is the InChIKey of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?
The InChIKey is ZSSCSPWYAWAXCI-NQGRXLCKSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-4-12(9-11(2)13)15-7-5-14(10-16)6-8-15/h3-4,9-10H,1,5-8H2,2H3/b11-9+,12-4+.
What are the key properties of 4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde?
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]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-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 155749526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).