1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

C20H19F2NO3 — CID 126469842

IUPAC1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3cc(F)cc(F)c3)ccc1O2
InChIInChI=1S/C20H19F2NO3/c1-13(24)23-6-4-20(5-7-23)25-12-16-8-14(2-3-19(16)26-20)15-9-17(21)11-18(22)10-15/h2-3,8-11H,4-7,12H2,1H3
InChIKeyHFZVTKABCRLKHO-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.88
Rot. Bonds1

About 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 126469842) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
PubChem CID126469842
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3cc(F)cc(F)c3)ccc1O2
InChIInChI=1S/C20H19F2NO3/c1-13(24)23-6-4-20(5-7-23)25-12-16-8-14(2-3-19(16)26-20)15-9-17(21)11-18(22)10-15/h2-3,8-11H,4-7,12H2,1H3
InChIKeyHFZVTKABCRLKHO-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (CID 126469842) is 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)OCc1cc(-c3cc(F)cc(F)c3)ccc1O2.
What is the InChIKey of 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is HFZVTKABCRLKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3/c1-13(24)23-6-4-20(5-7-23)25-12-16-8-14(2-3-19(16)26-20)15-9-17(21)11-18(22)10-15/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 359.37 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-difluorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 126469842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).