2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

C16H16BrFN4O2 — CID 17498992

IUPAC2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1F)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C16H16BrFN4O2/c17-12-1-2-14(13(18)9-12)24-11-16(23)22-7-5-21(6-8-22)15-10-19-3-4-20-15/h1-4,9-10H,5-8,11H2
InChIKeyXSJBTBODGZXFLM-UHFFFAOYSA-N
MW395.23 g/mol
LogP2.11
Rot. Bonds4

About 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone

2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (PubChem CID 17498992) has the molecular formula C16H16BrFN4O2 and a molecular weight of 395.23 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
PubChem CID17498992
Molecular FormulaC16H16BrFN4O2
Molecular Weight395.23 g/mol
Exact Mass394.04
IUPAC Name2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1F)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C16H16BrFN4O2/c17-12-1-2-14(13(18)9-12)24-11-16(23)22-7-5-21(6-8-22)15-10-19-3-4-20-15/h1-4,9-10H,5-8,11H2
InChIKeyXSJBTBODGZXFLM-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31564856
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 18270392
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
2-ethoxy-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 60712299
2-(3-bromo-2-fluorophenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 146022604
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone (CID 17498992) is 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is O=C(COc1ccc(Br)cc1F)N1CCN(c2cnccn2)CC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XSJBTBODGZXFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O2/c17-12-1-2-14(13(18)9-12)24-11-16(23)22-7-5-21(6-8-22)15-10-19-3-4-20-15/h1-4,9-10H,5-8,11H2.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone?
2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 395.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17498992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).