(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one

C17H19F3N2O — CID 2426092

IUPAC(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one
SMILESO=C(/C=C/N1CCN(C/C=C/c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)16(23)8-10-22-13-11-21(12-14-22)9-4-7-15-5-2-1-3-6-15/h1-8,10H,9,11-14H2/b7-4+,10-8+
InChIKeyFRKNZAZYQUFDBI-DAAQNPAKSA-N
MW324.35 g/mol
LogP2.96
Rot. Bonds5

About (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one

(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one (PubChem CID 2426092) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one
PubChem CID2426092
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one
SMILESO=C(/C=C/N1CCN(C/C=C/c2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)16(23)8-10-22-13-11-21(12-14-22)9-4-7-15-5-2-1-3-6-15/h1-8,10H,9,11-14H2/b7-4+,10-8+
InChIKeyFRKNZAZYQUFDBI-DAAQNPAKSA-N
XLogP2.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one
CID 4588699
oxalic acid;1-phenyl-4-(3-phenylprop-2-enyl)piperazine
CID 171151210
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-enenitrile
CID 3451915
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
(4-phenylpiperazin-1-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 108989523
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one (CID 2426092) is (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one is O=C(/C=C/N1CCN(C/C=C/c2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one?
The InChIKey is FRKNZAZYQUFDBI-DAAQNPAKSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-17(19,20)16(23)8-10-22-13-11-21(12-14-22)9-4-7-15-5-2-1-3-6-15/h1-8,10H,9,11-14H2/b7-4+,10-8+.
What are the key properties of (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one?
(E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one has a molecular weight of 324.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]but-3-en-2-one is sourced from PubChem (CID 2426092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).