3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one

C12H21F2NO3 — CID 103209235

IUPAC3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one
SMILESCCC1CN(C(=O)CCOCC(F)F)CCC1O
InChIInChI=1S/C12H21F2NO3/c1-2-9-7-15(5-3-10(9)16)12(17)4-6-18-8-11(13)14/h9-11,16H,2-8H2,1H3
InChIKeyCHBREDMKEIWXDM-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.28
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 103209235) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID103209235
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one
SMILESCCC1CN(C(=O)CCOCC(F)F)CCC1O
InChIInChI=1S/C12H21F2NO3/c1-2-9-7-15(5-3-10(9)16)12(17)4-6-18-8-11(13)14/h9-11,16H,2-8H2,1H3
InChIKeyCHBREDMKEIWXDM-UHFFFAOYSA-N
XLogP1.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.28
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-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one (CID 103209235) is 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one is CCC1CN(C(=O)CCOCC(F)F)CCC1O.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is CHBREDMKEIWXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-2-9-7-15(5-3-10(9)16)12(17)4-6-18-8-11(13)14/h9-11,16H,2-8H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 265.30 g/mol, XLogP of 1.28, 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-(3-ethyl-4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 103209235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).