3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one

C13H24F2N2O2 — CID 103205313

IUPAC3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCCC1CN(C(=O)CCOCC(F)F)CCC1NC
InChIInChI=1S/C13H24F2N2O2/c1-3-10-8-17(6-4-11(10)16-2)13(18)5-7-19-9-12(14)15/h10-12,16H,3-9H2,1-2H3
InChIKeyVNXLIHLIFTWPIL-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.50
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 103205313) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID103205313
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Name3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one
SMILESCCC1CN(C(=O)CCOCC(F)F)CCC1NC
InChIInChI=1S/C13H24F2N2O2/c1-3-10-8-17(6-4-11(10)16-2)13(18)5-7-19-9-12(14)15/h10-12,16H,3-9H2,1-2H3
InChIKeyVNXLIHLIFTWPIL-UHFFFAOYSA-N
XLogP1.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.50
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-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one (CID 103205313) is 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one is CCC1CN(C(=O)CCOCC(F)F)CCC1NC.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is VNXLIHLIFTWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-3-10-8-17(6-4-11(10)16-2)13(18)5-7-19-9-12(14)15/h10-12,16H,3-9H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 278.34 g/mol, XLogP of 1.50, 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-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 103205313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).