1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride

C8H11BrClF3N2O2 — CID 155289806

IUPAC1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.O=C(CBr)C1CNCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H10BrF3N2O2.ClH/c9-3-6(15)5-4-13-1-2-14(5)7(16)8(10,11)12;/h5,13H,1-4H2;1H
InChIKeyRRNWMYUVBQZWHD-UHFFFAOYSA-N
MW339.54 g/mol
LogP0.73
Rot. Bonds2

About 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride

1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride (PubChem CID 155289806) has the molecular formula C8H11BrClF3N2O2 and a molecular weight of 339.54 g/mol. Its IUPAC name is 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
PubChem CID155289806
Molecular FormulaC8H11BrClF3N2O2
Molecular Weight339.54 g/mol
Exact Mass337.96
IUPAC Name1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.O=C(CBr)C1CNCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H10BrF3N2O2.ClH/c9-3-6(15)5-4-13-1-2-14(5)7(16)8(10,11)12;/h5,13H,1-4H2;1H
InChIKeyRRNWMYUVBQZWHD-UHFFFAOYSA-N
XLogP0.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[1-(2,2,2-trifluoroacetyl)-1,4-diazepan-2-yl]ethanone
CID 174845847
2,2,2-trifluoro-1-[2-(3-hydroxypropyl)piperazin-1-yl]ethanone
CID 59815617
3,3,3-trifluoro-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471832
(2R)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
CID 45080923
2-hydroxy-1-[(2S)-2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 175896251
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
methyl (2S)-1-(2-amino-2-methylpropanoyl)piperazine-2-carboxylate
CID 154651315
1-[2-(trifluoromethyl)piperazin-1-yl]ethanone
CID 58542246
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 142656009
1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperazine-2-carboxamide
CID 103209534
2,2,2-trifluoro-1-[(2R)-2-methylazetidin-1-yl]ethanone
CID 171796784
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride?
The IUPAC name of 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride (CID 155289806) is 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride.
What is the SMILES notation for 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride?
The canonical SMILES for 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride is Cl.O=C(CBr)C1CNCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride?
The InChIKey is RRNWMYUVBQZWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2O2.ClH/c9-3-6(15)5-4-13-1-2-14(5)7(16)8(10,11)12;/h5,13H,1-4H2;1H.
What are the key properties of 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride?
1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride has a molecular weight of 339.54 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromoacetyl)piperazin-1-yl]-2,2,2-trifluoroethanone;hydrochloride is sourced from PubChem (CID 155289806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).