2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C13H15F2NO3 — CID 103727182

IUPAC2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)COc2ccc(F)cc2F)C1
InChIInChI=1S/C13H15F2NO3/c1-13(18)4-5-16(8-13)12(17)7-19-11-3-2-9(14)6-10(11)15/h2-3,6,18H,4-5,7-8H2,1H3
InChIKeyUOHMIOPFEVTYKG-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.33
Rot. Bonds3

About 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103727182) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103727182
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)COc2ccc(F)cc2F)C1
InChIInChI=1S/C13H15F2NO3/c1-13(18)4-5-16(8-13)12(17)7-19-11-3-2-9(14)6-10(11)15/h2-3,6,18H,4-5,7-8H2,1H3
InChIKeyUOHMIOPFEVTYKG-UHFFFAOYSA-N
XLogP1.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 120807557
2-(2-fluorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875253
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941
2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727030
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 103726740
2-(2,4-difluorophenoxy)-1-morpholin-4-ylethanone
CID 17190869
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120806708
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103727182) is 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CC1(O)CCN(C(=O)COc2ccc(F)cc2F)C1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is UOHMIOPFEVTYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(18)4-5-16(8-13)12(17)7-19-11-3-2-9(14)6-10(11)15/h2-3,6,18H,4-5,7-8H2,1H3.
What are the key properties of 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 271.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).