2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone

C12H17F2NO — CID 126790694

IUPAC2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone
SMILESC=C1CCN(C(=O)CC2CC(F)(F)C2)CC1
InChIInChI=1S/C12H17F2NO/c1-9-2-4-15(5-3-9)11(16)6-10-7-12(13,14)8-10/h10H,1-8H2
InChIKeyPZUROIXCWILKOS-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.60
Rot. Bonds2

About 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone

2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone (PubChem CID 126790694) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone
PubChem CID126790694
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone
SMILESC=C1CCN(C(=O)CC2CC(F)(F)C2)CC1
InChIInChI=1S/C12H17F2NO/c1-9-2-4-15(5-3-9)11(16)6-10-7-12(13,14)8-10/h10H,1-8H2
InChIKeyPZUROIXCWILKOS-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,3-difluorocyclobutyl)-[(2S)-2-ethenylpiperidin-1-yl]methanone
CID 129348938
1-(4-Ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one
CID 123157041
2,2-Dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one
CID 126750241
3,3-Difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 126769938
(3,3-Difluorocyclobutyl)-(4-ethenylpiperidin-1-yl)methanone
CID 126782063
(3,3-Difluorocyclobutyl)-(2-ethenylpiperidin-1-yl)methanone
CID 126795283
(2R)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 129348467
(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 129348468
(3,3-difluorocyclobutyl)-[(2R)-2-ethenylpiperidin-1-yl]methanone
CID 129348937
(3,3-Difluorocyclopentyl)-(4-methylidenepiperidin-1-yl)methanone
CID 132297260
4,4-Difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 167991718
Cyclobutyl-(4-methylidenepiperidin-1-yl)methanone
CID 58902734

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone (CID 126790694) is 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone is C=C1CCN(C(=O)CC2CC(F)(F)C2)CC1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone?
The InChIKey is PZUROIXCWILKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-9-2-4-15(5-3-9)11(16)6-10-7-12(13,14)8-10/h10H,1-8H2.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone?
2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone has a molecular weight of 229.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-(4-methylidenepiperidin-1-yl)ethanone is sourced from PubChem (CID 126790694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).