1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one

C14H15F2NO2 — CID 115275550

IUPAC1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO2/c1-14(2)7-11(18)8-17(14)13(19)5-9-3-4-10(15)6-12(9)16/h3-4,6H,5,7-8H2,1-2H3
InChIKeyGRKUTIIGBPYVIU-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.09
Rot. Bonds2

About 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one

1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one (PubChem CID 115275550) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one
PubChem CID115275550
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1C(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO2/c1-14(2)7-11(18)8-17(14)13(19)5-9-3-4-10(15)6-12(9)16/h3-4,6H,5,7-8H2,1-2H3
InChIKeyGRKUTIIGBPYVIU-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269472
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
(1R,5S)-3-[2-(2,4-difluorophenyl)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135117138
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 102783621
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone
CID 116598534
1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750334
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 133114383
1-(2,4-difluorophenyl)-3-ethyl-3-pyrrolidin-1-ylpentan-2-one
CID 79060507

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one (CID 115275550) is 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one is CC1(C)CC(=O)CN1C(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one?
The InChIKey is GRKUTIIGBPYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-14(2)7-11(18)8-17(14)13(19)5-9-3-4-10(15)6-12(9)16/h3-4,6H,5,7-8H2,1-2H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one?
1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one has a molecular weight of 267.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).