(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

C18H26F2N2O2 — CID 126551400

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(F)(F)CCC2(C)C)CC1
InChIInChI=1S/C18H26F2N2O2/c1-13-15(17(3,4)7-8-18(13,19)20)5-6-16(24)22-11-9-21(10-12-22)14(2)23/h5-6H,7-12H2,1-4H3/b6-5+
InChIKeyVCERABQHJHAOIH-AATRIKPKSA-N
MW340.41 g/mol
LogP3.01
Rot. Bonds2

About (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 126551400) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID126551400
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(F)(F)CCC2(C)C)CC1
InChIInChI=1S/C18H26F2N2O2/c1-13-15(17(3,4)7-8-18(13,19)20)5-6-16(24)22-11-9-21(10-12-22)14(2)23/h5-6H,7-12H2,1-4H3/b6-5+
InChIKeyVCERABQHJHAOIH-AATRIKPKSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 126551400) is (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/C2=C(C)C(F)(F)CCC2(C)C)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is VCERABQHJHAOIH-AATRIKPKSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-13-15(17(3,4)7-8-18(13,19)20)5-6-16(24)22-11-9-21(10-12-22)14(2)23/h5-6H,7-12H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 340.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126551400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).