1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone

C12H17FN2O — CID 123929687

IUPAC1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
SMILESC=CC(=CC(=C)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H17FN2O/c1-4-12(9-10(2)13)15-7-5-14(6-8-15)11(3)16/h4,9H,1-2,5-8H2,3H3
InChIKeyJIEQHOSRKBKFSY-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.70
Rot. Bonds3

About 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone

1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone (PubChem CID 123929687) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
PubChem CID123929687
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
SMILESC=CC(=CC(=C)F)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H17FN2O/c1-4-12(9-10(2)13)15-7-5-14(6-8-15)11(3)16/h4,9H,1-2,5-8H2,3H3
InChIKeyJIEQHOSRKBKFSY-UHFFFAOYSA-N
XLogP1.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazin-1-yl]propan-1-one
CID 143834913
1-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperazin-1-yl]propan-1-one
CID 143834955
1-[4-(dimethylamino)-2H-pyridin-1-yl]-2,2,2-trifluoroethanone
CID 153978798
1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one
CID 155393144
1-[(2Z)-2-ethylidene-3-fluoro-1-pyridinyl]ethanone
CID 174310868
N-(2-fluoroethyl)-N-methyl-2-(2H-pyridin-1-yl)acetamide
CID 175736326
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
CID 155749526
1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
CID 155749593
1-(4-Cyclohexa-1,5-dien-1-ylpiperazin-1-yl)ethanone
CID 22485371
2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 57749630
2-methyl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 68167650
1-(4-Ethyl-2-methylidenepiperazin-1-yl)ethanone
CID 89019253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone (CID 123929687) is 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone is C=CC(=CC(=C)F)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
The InChIKey is JIEQHOSRKBKFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-4-12(9-10(2)13)15-7-5-14(6-8-15)11(3)16/h4,9H,1-2,5-8H2,3H3.
What are the key properties of 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone?
1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone has a molecular weight of 224.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123929687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).