5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol

C21H24F3NO2 — CID 22106902

IUPAC5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCN1CC(O)CC1CCOc1ccc(F)cc1CCc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F3NO2/c1-25-13-18(26)12-17(25)8-9-27-21-7-5-16(22)11-15(21)4-2-14-3-6-19(23)20(24)10-14/h3,5-7,10-11,17-18,26H,2,4,8-9,12-13H2,1H3
InChIKeyAQXQQWXRQSCCRO-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.72
Rot. Bonds7

About 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol

5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol (PubChem CID 22106902) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol
PubChem CID22106902
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol
SMILESCN1CC(O)CC1CCOc1ccc(F)cc1CCc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F3NO2/c1-25-13-18(26)12-17(25)8-9-27-21-7-5-16(22)11-15(21)4-2-14-3-6-19(23)20(24)10-14/h3,5-7,10-11,17-18,26H,2,4,8-9,12-13H2,1H3
InChIKeyAQXQQWXRQSCCRO-UHFFFAOYSA-N
XLogP3.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol (CID 22106902) is 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol is CN1CC(O)CC1CCOc1ccc(F)cc1CCc1ccc(F)c(F)c1.
What is the InChIKey of 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is AQXQQWXRQSCCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-25-13-18(26)12-17(25)8-9-27-21-7-5-16(22)11-15(21)4-2-14-3-6-19(23)20(24)10-14/h3,5-7,10-11,17-18,26H,2,4,8-9,12-13H2,1H3.
What are the key properties of 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol?
5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 379.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(3,4-difluorophenyl)ethyl]-4-fluorophenoxy]ethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 22106902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).