2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol

C21H23F4NO2S — CID 169139665

IUPAC2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol
SMILESOC(CN1CCC2(CC1)OCCc1cc(CC(F)F)sc12)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F4NO2S/c22-16-2-1-13(10-17(16)23)18(27)12-26-6-4-21(5-7-26)20-14(3-8-28-21)9-15(29-20)11-19(24)25/h1-2,9-10,18-19,27H,3-8,11-12H2
InChIKeyOUBPOXBNHUPRGU-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.43
Rot. Bonds5

About 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol

2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol (PubChem CID 169139665) has the molecular formula C21H23F4NO2S and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol
PubChem CID169139665
Molecular FormulaC21H23F4NO2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol
SMILESOC(CN1CCC2(CC1)OCCc1cc(CC(F)F)sc12)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F4NO2S/c22-16-2-1-13(10-17(16)23)18(27)12-26-6-4-21(5-7-26)20-14(3-8-28-21)9-15(29-20)11-19(24)25/h1-2,9-10,18-19,27H,3-8,11-12H2
InChIKeyOUBPOXBNHUPRGU-UHFFFAOYSA-N
XLogP4.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol (CID 169139665) is 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol is OC(CN1CCC2(CC1)OCCc1cc(CC(F)F)sc12)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol?
The InChIKey is OUBPOXBNHUPRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO2S/c22-16-2-1-13(10-17(16)23)18(27)12-26-6-4-21(5-7-26)20-14(3-8-28-21)9-15(29-20)11-19(24)25/h1-2,9-10,18-19,27H,3-8,11-12H2.
What are the key properties of 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol?
2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol has a molecular weight of 429.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 169139665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).