1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine

C12H21FN2 — CID 171622131

IUPAC1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine
SMILESC=C(/C(F)=C\C)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H21FN2/c1-5-12(13)11(4)15-8-6-14(7-9-15)10(2)3/h5,10H,4,6-9H2,1-3H3/b12-5+
InChIKeySOODPUANHGDWJL-LFYBBSHMSA-N
MW212.31 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine

1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine (PubChem CID 171622131) has the molecular formula C12H21FN2 and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine
PubChem CID171622131
Molecular FormulaC12H21FN2
Molecular Weight212.31 g/mol
Exact Mass212.17
IUPAC Name1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine
SMILESC=C(/C(F)=C\C)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H21FN2/c1-5-12(13)11(4)15-8-6-14(7-9-15)10(2)3/h5,10H,4,6-9H2,1-3H3/b12-5+
InChIKeySOODPUANHGDWJL-LFYBBSHMSA-N
XLogP2.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.40
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-(6-Fluorocyclohexa-1,5-dien-1-yl)-4-propan-2-ylpiperazine
CID 71154189
1-(3-Fluorobuta-1,3-dien-2-yl)-4-methylpiperazine
CID 123346502
1-(4-Fluorohexa-2,4-dien-3-yl)piperazine
CID 123849712
1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-methylpiperazine
CID 141819086
N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099602
N'-[(3E)-4,5-difluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099608
N'-[(3E)-3,5-difluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099623
1-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-4-methylpiperazine
CID 143054402
1-[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]-4-methylpiperazine
CID 144995646
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 145468344
1-(5-fluoro-1-methyl-2H-pyridin-3-yl)-4-methylpiperazine
CID 156424085
1-[(3E)-2-fluoropenta-1,3-dien-3-yl]-4-methylpiperazine
CID 157906708

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine (CID 171622131) is 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine is C=C(/C(F)=C\C)N1CCN(C(C)C)CC1.
What is the InChIKey of 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine?
The InChIKey is SOODPUANHGDWJL-LFYBBSHMSA-N. The full InChI is InChI=1S/C12H21FN2/c1-5-12(13)11(4)15-8-6-14(7-9-15)10(2)3/h5,10H,4,6-9H2,1-3H3/b12-5+.
What are the key properties of 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine?
1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine has a molecular weight of 212.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-fluoropenta-1,3-dien-2-yl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 171622131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).