1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one

C16H14F9NOS — CID 175534060

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one
SMILESO=C1CCCN1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C16H14F9NOS/c17-13(18,14(19,20)15(21,22)16(23,24)25)9-12(26-8-4-7-11(26)27)28-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyYLCCPOYPIMVSAC-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.59
Rot. Bonds7

About 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one

1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one (PubChem CID 175534060) has the molecular formula C16H14F9NOS and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one
PubChem CID175534060
Molecular FormulaC16H14F9NOS
Molecular Weight439.34 g/mol
Exact Mass439.07
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one
SMILESO=C1CCCN1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Sc1ccccc1
InChIInChI=1S/C16H14F9NOS/c17-13(18,14(19,20)15(21,22)16(23,24)25)9-12(26-8-4-7-11(26)27)28-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChIKeyYLCCPOYPIMVSAC-UHFFFAOYSA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one (CID 175534060) is 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one is O=C1CCCN1C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Sc1ccccc1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one?
The InChIKey is YLCCPOYPIMVSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F9NOS/c17-13(18,14(19,20)15(21,22)16(23,24)25)9-12(26-8-4-7-11(26)27)28-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one?
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one has a molecular weight of 439.34 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylsulfanylhexyl)pyrrolidin-2-one is sourced from PubChem (CID 175534060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).