1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one

C14H21FN2O — CID 155393144

IUPAC1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one
SMILESC=C/C(=C\C=C\F)N1CCN(C(=O)CCC)CC1
InChIInChI=1S/C14H21FN2O/c1-3-6-14(18)17-11-9-16(10-12-17)13(4-2)7-5-8-15/h4-5,7-8H,2-3,6,9-12H2,1H3/b8-5+,13-7+
InChIKeyKNNNBBMEAKYVDP-SRLAFUIXSA-N
MW252.33 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one

1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one (PubChem CID 155393144) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one
PubChem CID155393144
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one
SMILESC=C/C(=C\C=C\F)N1CCN(C(=O)CCC)CC1
InChIInChI=1S/C14H21FN2O/c1-3-6-14(18)17-11-9-16(10-12-17)13(4-2)7-5-8-15/h4-5,7-8H,2-3,6,9-12H2,1H3/b8-5+,13-7+
InChIKeyKNNNBBMEAKYVDP-SRLAFUIXSA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.48
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-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one (CID 155393144) is 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one is C=C/C(=C\C=C\F)N1CCN(C(=O)CCC)CC1.
What is the InChIKey of 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one?
The InChIKey is KNNNBBMEAKYVDP-SRLAFUIXSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-3-6-14(18)17-11-9-16(10-12-17)13(4-2)7-5-8-15/h4-5,7-8H,2-3,6,9-12H2,1H3/b8-5+,13-7+.
What are the key properties of 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one?
1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one has a molecular weight of 252.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 155393144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).