1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol

C19H21F2NOS — CID 166216808

IUPAC1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol
SMILESOC(CN1CCC(CSc2ccccc2)C1)c1c(F)cccc1F
InChIInChI=1S/C19H21F2NOS/c20-16-7-4-8-17(21)19(16)18(23)12-22-10-9-14(11-22)13-24-15-5-2-1-3-6-15/h1-8,14,18,23H,9-13H2
InChIKeyOGDKVGUIRDBRTL-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.11
Rot. Bonds6

About 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol

1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol (PubChem CID 166216808) has the molecular formula C19H21F2NOS and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol
PubChem CID166216808
Molecular FormulaC19H21F2NOS
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol
SMILESOC(CN1CCC(CSc2ccccc2)C1)c1c(F)cccc1F
InChIInChI=1S/C19H21F2NOS/c20-16-7-4-8-17(21)19(16)18(23)12-22-10-9-14(11-22)13-24-15-5-2-1-3-6-15/h1-8,14,18,23H,9-13H2
InChIKeyOGDKVGUIRDBRTL-UHFFFAOYSA-N
XLogP4.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol (CID 166216808) is 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol is OC(CN1CCC(CSc2ccccc2)C1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol?
The InChIKey is OGDKVGUIRDBRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NOS/c20-16-7-4-8-17(21)19(16)18(23)12-22-10-9-14(11-22)13-24-15-5-2-1-3-6-15/h1-8,14,18,23H,9-13H2.
What are the key properties of 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol?
1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol has a molecular weight of 349.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 166216808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).