1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone

C13H16BrFN2O — CID 116920030

IUPAC1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
SMILESCN1CCNC(CC(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C13H16BrFN2O/c1-17-5-4-16-10(8-17)7-13(18)11-6-9(14)2-3-12(11)15/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyJBWTZGQVKRRDGT-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.06
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone

1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone (PubChem CID 116920030) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
PubChem CID116920030
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
SMILESCN1CCNC(CC(=O)c2cc(Br)ccc2F)C1
InChIInChI=1S/C13H16BrFN2O/c1-17-5-4-16-10(8-17)7-13(18)11-6-9(14)2-3-12(11)15/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyJBWTZGQVKRRDGT-UHFFFAOYSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone
CID 116920019
5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239342
2-(4-methylpiperazin-2-yl)-1-phenylethanone
CID 116919993
5-chloro-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]benzamide
CID 117044847
1-(5-bromo-2-fluorophenyl)-N-methyl-2-(4-methylpiperazin-2-yl)ethanamine
CID 116956912
2-(4-methylpiperazin-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 116920016
1-(5-bromo-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 82263442
2-(4-methylpiperazin-2-yl)-1-pyridin-2-ylethanone
CID 116920037
2-(4-methylpiperazin-2-yl)-1-pyridin-3-ylethanone
CID 116920038
5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 47080623
2-(4-bromophenyl)-N-[(4-methylpiperazin-2-yl)methyl]acetamide
CID 84606787
1-(5-bromo-2-fluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 82050209

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone (CID 116920030) is 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone is CN1CCNC(CC(=O)c2cc(Br)ccc2F)C1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
The InChIKey is JBWTZGQVKRRDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-17-5-4-16-10(8-17)7-13(18)11-6-9(14)2-3-12(11)15/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone?
1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone has a molecular weight of 315.19 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-2-(4-methylpiperazin-2-yl)ethanone is sourced from PubChem (CID 116920030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).