1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

C9H13F3N2O — CID 146396314

IUPAC1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c1-3-8(15)14-5-4-13(2)7(6-14)9(10,11)12/h3,7H,1,4-6H2,2H3
InChIKeyBTMBSGVBHXEQMS-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.88
Rot. Bonds1

About 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 146396314) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID146396314
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)C(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c1-3-8(15)14-5-4-13(2)7(6-14)9(10,11)12/h3,7H,1,4-6H2,2H3
InChIKeyBTMBSGVBHXEQMS-UHFFFAOYSA-N
XLogP0.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.88
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-Methylpiperazin-1-yl)prop-2-en-1-one
CID 13742939
Piperazine, 1-(1-oxo-2-propenyl)-4-propyl-(9CI)
CID 18793249
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
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165366
(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165387
1-[3-(Fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165391
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[3-Methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165439
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
1-[3-(Difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 135183382

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 146396314) is 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C)C(C(F)(F)F)C1.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BTMBSGVBHXEQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-3-8(15)14-5-4-13(2)7(6-14)9(10,11)12/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 222.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146396314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).