1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one

C15H25F2NO — CID 114225550

IUPAC1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one
SMILESO=C(CCC1CCCCN1)CC1CCCC(F)(F)C1
InChIInChI=1S/C15H25F2NO/c16-15(17)8-3-4-12(11-15)10-14(19)7-6-13-5-1-2-9-18-13/h12-13,18H,1-11H2
InChIKeyXNKXXTKUPPNGNV-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.69
Rot. Bonds5

About 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one

1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one (PubChem CID 114225550) has the molecular formula C15H25F2NO and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one
PubChem CID114225550
Molecular FormulaC15H25F2NO
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one
SMILESO=C(CCC1CCCCN1)CC1CCCC(F)(F)C1
InChIInChI=1S/C15H25F2NO/c16-15(17)8-3-4-12(11-15)10-14(19)7-6-13-5-1-2-9-18-13/h12-13,18H,1-11H2
InChIKeyXNKXXTKUPPNGNV-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,3R,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1,1,1-trifluorobutan-2-one
CID 58278673
(1S)-1-(4,4-difluorocyclohexyl)-1-(methylamino)propan-2-one
CID 59115403
1-(4-Fluoropiperidin-4-yl)hexan-1-one
CID 66633547
3,3,3-Trifluoro-2-(piperidin-2-ylmethyl)propanamide
CID 69304356
2,2-Dimethyl-1-[3-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 121368340
3-(6-Azabicyclo[3.1.1]heptan-3-yl)-1-(2-fluorocyclopropyl)propan-1-one
CID 124006376
Ethane;1-[3-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 144773722
4,4,4-Trifluoro-1-piperidin-3-ylbutan-2-one
CID 153256544
1-[(1S,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone
CID 155772772
1-[(1S,3S,4R)-6,6-difluoro-2-azabicyclo[2.2.2]octan-3-yl]ethanone
CID 155772779
1,1,1-trifluoro-4-[(2S,5S)-5-methylpiperidin-2-yl]butan-2-one
CID 160252610
3-(2-Ethylpiperidin-3-yl)-1,1,1-trifluoropropan-2-one
CID 163485443

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one (CID 114225550) is 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one is O=C(CCC1CCCCN1)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one?
The InChIKey is XNKXXTKUPPNGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO/c16-15(17)8-3-4-12(11-15)10-14(19)7-6-13-5-1-2-9-18-13/h12-13,18H,1-11H2.
What are the key properties of 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one?
1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one has a molecular weight of 273.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-4-piperidin-2-ylbutan-2-one is sourced from PubChem (CID 114225550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).