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

C17H17BrFN3O2 — CID 31564856

IUPAC2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1F)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H17BrFN3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
InChIKeyABNVKWKAXRIYHM-UHFFFAOYSA-N
MW394.24 g/mol
LogP2.71
Rot. Bonds4

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

2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 31564856) has the molecular formula C17H17BrFN3O2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID31564856
Molecular FormulaC17H17BrFN3O2
Molecular Weight394.24 g/mol
Exact Mass393.05
IUPAC Name2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Br)cc1F)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H17BrFN3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
InChIKeyABNVKWKAXRIYHM-UHFFFAOYSA-N
XLogP2.71
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-fluorophenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 17498992
2-(4-bromo-2-fluorophenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 26365760
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17193919
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 31564856) is 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is O=C(COc1ccc(Br)cc1F)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is ABNVKWKAXRIYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 394.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 31564856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).