1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one

C14H19FN2O2 — CID 176676800

IUPAC1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)=O)C(/C(=C/C)C(=C)F)C1
InChIInChI=1S/C14H19FN2O2/c1-5-12(10(3)15)13-9-16(14(19)6-2)7-8-17(13)11(4)18/h5-6,13H,2-3,7-9H2,1,4H3/b12-5+
InChIKeyVNMVVXYREUVYLV-LFYBBSHMSA-N
MW266.32 g/mol
LogP1.66
Rot. Bonds3

About 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 176676800) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID176676800
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)=O)C(/C(=C/C)C(=C)F)C1
InChIInChI=1S/C14H19FN2O2/c1-5-12(10(3)15)13-9-16(14(19)6-2)7-8-17(13)11(4)18/h5-6,13H,2-3,7-9H2,1,4H3/b12-5+
InChIKeyVNMVVXYREUVYLV-LFYBBSHMSA-N
XLogP1.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 176676800) is 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)=O)C(/C(=C/C)C(=C)F)C1.
What is the InChIKey of 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VNMVVXYREUVYLV-LFYBBSHMSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-5-12(10(3)15)13-9-16(14(19)6-2)7-8-17(13)11(4)18/h5-6,13H,2-3,7-9H2,1,4H3/b12-5+.
What are the key properties of 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 266.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-3-[(3Z)-2-fluoropenta-1,3-dien-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176676800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).