(3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one

C14H21FN2O — CID 88996976

IUPAC(3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one
SMILESC=C(/C=C(\C=C(/C)F)C(C)=O)N1CCN(C)CC1
InChIInChI=1S/C14H21FN2O/c1-11(15)9-14(13(3)18)10-12(2)17-7-5-16(4)6-8-17/h9-10H,2,5-8H2,1,3-4H3/b11-9+,14-10+
InChIKeyZEMGTIYGLITDPG-LRGIMLIUSA-N
MW252.33 g/mol
LogP2.14
Rot. Bonds4

About (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one

(3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one (PubChem CID 88996976) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one
PubChem CID88996976
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one
SMILESC=C(/C=C(\C=C(/C)F)C(C)=O)N1CCN(C)CC1
InChIInChI=1S/C14H21FN2O/c1-11(15)9-14(13(3)18)10-12(2)17-7-5-16(4)6-8-17/h9-10H,2,5-8H2,1,3-4H3/b11-9+,14-10+
InChIKeyZEMGTIYGLITDPG-LRGIMLIUSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one?
The IUPAC name of (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one (CID 88996976) is (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one is C=C(/C=C(\C=C(/C)F)C(C)=O)N1CCN(C)CC1.
What is the InChIKey of (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one?
The InChIKey is ZEMGTIYGLITDPG-LRGIMLIUSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11(15)9-14(13(3)18)10-12(2)17-7-5-16(4)6-8-17/h9-10H,2,5-8H2,1,3-4H3/b11-9+,14-10+.
What are the key properties of (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one?
(3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-2-fluoroprop-1-enyl]-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-one is sourced from PubChem (CID 88996976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).