2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C13H15BrClNO3 — CID 103727030

IUPAC2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)COc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H15BrClNO3/c1-13(18)4-5-16(8-13)12(17)7-19-11-3-2-9(15)6-10(11)14/h2-3,6,18H,4-5,7-8H2,1H3
InChIKeyZYCRCSXZTJKKPT-UHFFFAOYSA-N
MW348.62 g/mol
LogP2.46
Rot. Bonds3

About 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103727030) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103727030
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)COc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H15BrClNO3/c1-13(18)4-5-16(8-13)12(17)7-19-11-3-2-9(15)6-10(11)14/h2-3,6,18H,4-5,7-8H2,1H3
InChIKeyZYCRCSXZTJKKPT-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2,5-dichlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706649
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874384
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone;hydrochloride
CID 120806092
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 103726740

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103727030) is 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CC1(O)CCN(C(=O)COc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is ZYCRCSXZTJKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-13(18)4-5-16(8-13)12(17)7-19-11-3-2-9(15)6-10(11)14/h2-3,6,18H,4-5,7-8H2,1H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 348.62 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103727030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).