1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one

C18H14F5NOS — CID 10691607

IUPAC1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one
SMILESCC(c1c(F)c(F)c(F)c(F)c1F)N1C(=O)CCC1Sc1ccccc1
InChIInChI=1S/C18H14F5NOS/c1-9(13-14(19)16(21)18(23)17(22)15(13)20)24-11(25)7-8-12(24)26-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyCOBBWALAKYJHLZ-UHFFFAOYSA-N
MW387.37 g/mol
LogP5.18
Rot. Bonds4

About 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one

1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one (PubChem CID 10691607) has the molecular formula C18H14F5NOS and a molecular weight of 387.37 g/mol. Its IUPAC name is 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one
PubChem CID10691607
Molecular FormulaC18H14F5NOS
Molecular Weight387.37 g/mol
Exact Mass387.07
IUPAC Name1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one
SMILESCC(c1c(F)c(F)c(F)c(F)c1F)N1C(=O)CCC1Sc1ccccc1
InChIInChI=1S/C18H14F5NOS/c1-9(13-14(19)16(21)18(23)17(22)15(13)20)24-11(25)7-8-12(24)26-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyCOBBWALAKYJHLZ-UHFFFAOYSA-N
XLogP5.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one (CID 10691607) is 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one is CC(c1c(F)c(F)c(F)c(F)c1F)N1C(=O)CCC1Sc1ccccc1.
What is the InChIKey of 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one?
The InChIKey is COBBWALAKYJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NOS/c1-9(13-14(19)16(21)18(23)17(22)15(13)20)24-11(25)7-8-12(24)26-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one?
1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one has a molecular weight of 387.37 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,4,5,6-pentafluorophenyl)ethyl]-5-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 10691607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).