1-[2-(4-bromophenoxy)acetyl]piperidin-4-one

C13H14BrNO3 — CID 39451901

IUPAC1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H14BrNO3/c14-10-1-3-12(4-2-10)18-9-13(17)15-7-5-11(16)6-8-15/h1-4H,5-9H2
InChIKeyGTOBFOCERDNBSF-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.02
Rot. Bonds3

About 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one

1-[2-(4-bromophenoxy)acetyl]piperidin-4-one (PubChem CID 39451901) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
PubChem CID39451901
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H14BrNO3/c14-10-1-3-12(4-2-10)18-9-13(17)15-7-5-11(16)6-8-15/h1-4H,5-9H2
InChIKeyGTOBFOCERDNBSF-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
N-[4-[2-oxo-2-(4-oxopiperidin-1-yl)ethoxy]phenyl]acetamide
CID 62029121
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
1-[2-(3,5-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425847
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
2-(4-bromophenoxy)-1-[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]ethanone
CID 7320038
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one (CID 39451901) is 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one is O=C1CCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one?
The InChIKey is GTOBFOCERDNBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-1-3-12(4-2-10)18-9-13(17)15-7-5-11(16)6-8-15/h1-4H,5-9H2.
What are the key properties of 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one?
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one has a molecular weight of 312.16 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)acetyl]piperidin-4-one is sourced from PubChem (CID 39451901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).