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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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).