1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one

C13H19F2NO2 — CID 67953809

IUPAC1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one
SMILESCCC1CC(=O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2NO2/c1-2-10-7-11(17)8-16(10)12(18)9-3-5-13(14,15)6-4-9/h9-10H,2-8H2,1H3
InChIKeyCNJYQFBZGXLYAR-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.39
Rot. Bonds2

About 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one

1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one (PubChem CID 67953809) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one
PubChem CID67953809
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one
SMILESCCC1CC(=O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2NO2/c1-2-10-7-11(17)8-16(10)12(18)9-3-5-13(14,15)6-4-9/h9-10H,2-8H2,1H3
InChIKeyCNJYQFBZGXLYAR-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-Difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
CID 67953860
2-Methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
2-methyl-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 59038059
(2-Tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155
(4,4-Difluorocyclohexyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 67953176
5-Tert-butyl-1-(4,4-difluorocyclohexanecarbonyl)pyrrolidin-3-one
CID 67953197
(4,4-Difluorocyclohexyl)-(2-ethyl-4,4-difluoropyrrolidin-1-yl)methanone
CID 67953859
1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 70331707
1-[(2S,4R)-1-acetyl-4-(trifluoromethyl)pyrrolidin-2-yl]ethanone
CID 117754930
1-(4,4-Difluorocyclohexanecarbonyl)-5-methylpyrrolidin-3-one
CID 117884717
(4,4-Difluorocyclohexyl)-(3-fluoropyrrolidin-1-yl)methanone
CID 128592492
2-(4,4-difluorocyclohexyl)-1-[(2R)-2,3-dimethylpyrrolidin-1-yl]ethanone
CID 129022785

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one?
The IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one (CID 67953809) is 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one?
The canonical SMILES for 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one is CCC1CC(=O)CN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one?
The InChIKey is CNJYQFBZGXLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-2-10-7-11(17)8-16(10)12(18)9-3-5-13(14,15)6-4-9/h9-10H,2-8H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one?
1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one has a molecular weight of 259.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexanecarbonyl)-5-ethylpyrrolidin-3-one is sourced from PubChem (CID 67953809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).