3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one

C13H23F2NO3 — CID 103209227

IUPAC3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
SMILESCC(O)CC1CCCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C13H23F2NO3/c1-10(17)8-11-4-2-3-6-16(11)13(18)5-7-19-9-12(14)15/h10-12,17H,2-9H2,1H3
InChIKeyZJIXQRAGVZQLDV-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.81
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one (PubChem CID 103209227) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
PubChem CID103209227
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Name3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
SMILESCC(O)CC1CCCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C13H23F2NO3/c1-10(17)8-11-4-2-3-6-16(11)13(18)5-7-19-9-12(14)15/h10-12,17H,2-9H2,1H3
InChIKeyZJIXQRAGVZQLDV-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxypropan-1-one
CID 121261826
1-[2-(Hydroxymethyl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43421045
1-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 63763595
4,4,4-Trifluoro-1-[2-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 65710970
2,2,2-Trifluoro-1-[(2S,5S)-5-hydroxy-2-propylpiperidin-1-yl]ethan-1-one
CID 71412036
4,4,4-Trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one
CID 79549187
3,3,3-Trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79549257
3,3,3-Trifluoro-1-[2-(2-hydroxypropyl)azepan-1-yl]propan-1-one
CID 79552603
N-(2-hydroxycyclohexyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 102634970
3-(2,2-Difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 103209013
3-(2,2-Difluoroethoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 103209067
3-(2,2-difluoroethoxy)-N-(2-hydroxycyclohexyl)-N-methylpropanamide
CID 103209202

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one (CID 103209227) is 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one is CC(O)CC1CCCCN1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one?
The InChIKey is ZJIXQRAGVZQLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-10(17)8-11-4-2-3-6-16(11)13(18)5-7-19-9-12(14)15/h10-12,17H,2-9H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one has a molecular weight of 279.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 103209227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).