1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one

C13H13F2NO2 — CID 62050662

IUPAC1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one
SMILESO=C1CCN(CC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H13F2NO2/c14-11-2-1-9(7-12(11)15)13(18)8-16-5-3-10(17)4-6-16/h1-2,7H,3-6,8H2
InChIKeyRSUUQTPYAYKSDD-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.81
Rot. Bonds3

About 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one

1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one (PubChem CID 62050662) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one
PubChem CID62050662
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one
SMILESO=C1CCN(CC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H13F2NO2/c14-11-2-1-9(7-12(11)15)13(18)8-16-5-3-10(17)4-6-16/h1-2,7H,3-6,8H2
InChIKeyRSUUQTPYAYKSDD-UHFFFAOYSA-N
XLogP1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 54976721
1-[2-(3,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018275
1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023044
1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405385
1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]piperidin-4-one
CID 62053397
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
CID 62053398
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 60624816
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one (CID 62050662) is 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one is O=C1CCN(CC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one?
The InChIKey is RSUUQTPYAYKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-11-2-1-9(7-12(11)15)13(18)8-16-5-3-10(17)4-6-16/h1-2,7H,3-6,8H2.
What are the key properties of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one?
1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one has a molecular weight of 253.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-one is sourced from PubChem (CID 62050662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).