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

C11H19F2NO3 — CID 103209013

IUPAC3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCCC1CO
InChIInChI=1S/C11H19F2NO3/c12-10(13)8-17-6-4-11(16)14-5-2-1-3-9(14)7-15/h9-10,15H,1-8H2
InChIKeyAAWSCLSKJPSLDB-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.03
Rot. Bonds6

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

3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 103209013) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID103209013
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCCC1CO
InChIInChI=1S/C11H19F2NO3/c12-10(13)8-17-6-4-11(16)14-5-2-1-3-9(14)7-15/h9-10,15H,1-8H2
InChIKeyAAWSCLSKJPSLDB-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 103209013) is 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(CCOCC(F)F)N1CCCCC1CO.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is AAWSCLSKJPSLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c12-10(13)8-17-6-4-11(16)14-5-2-1-3-9(14)7-15/h9-10,15H,1-8H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 251.27 g/mol, XLogP of 1.03, 6 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-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 103209013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).