1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one

C9H11F3N2O2 — CID 108932489

IUPAC1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2H,1,3-6H2
InChIKeyCNTYHMIVBFHQKF-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.41
Rot. Bonds1

About 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one

1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108932489) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108932489
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2H,1,3-6H2
InChIKeyCNTYHMIVBFHQKF-UHFFFAOYSA-N
XLogP0.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(acryloyl)piperazine
CID 193422
1-(4-Methylpiperazin-1-yl)prop-2-en-1-one
CID 13742939
1-(4-Acetylpiperazin-1-yl)prop-2-en-1-one
CID 23034646
2,2,2-Trifluoro-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 17147680
1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-(3-Fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 135165347
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
1-[3-(Difluoromethyl)-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 142482340
1-[4-Sulfanyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 146253036
1-[3-(2,2-Difluoroethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 146289749
1-[4-Methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 146396314

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one (CID 108932489) is 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CNTYHMIVBFHQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2H,1,3-6H2.
What are the key properties of 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 236.19 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108932489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).