(4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

C18H14F13NO2 — CID 121233789

About (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one (PubChem CID 121233789) has the molecular formula C18H14F13NO2 and a molecular weight of 523.29 g/mol. Its IUPAC name is (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
• PubChem CID: 121233789
• Molecular Formula: C18H14F13NO2
• Molecular Weight: 523.29 g/mol
• Exact Mass: 523.08
• IUPAC Name: (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
• SMILES: O=C1N[C@@H](Cc2ccccc2)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
• InChI: InChI=1S/C18H14F13NO2/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)7-6-11-10(32-12(33)34-11)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,32,33)/t10-,11?/m0/s1
• InChIKey: LPSJVRKHQCWHPG-VUWPPUDQSA-N
• XLogP: 6.23
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.29
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one (CID 121233789) is (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one is O=C1N[C@@H](Cc2ccccc2)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1.

What is the InChIKey of (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?

The InChIKey is LPSJVRKHQCWHPG-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H14F13NO2/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)7-6-11-10(32-12(33)34-11)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,32,33)/t10-,11?/m0/s1.

What are the key properties of (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one?

(4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one has a molecular weight of 523.29 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 121233789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).