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

C22H17F26NO2 — CID 11686508

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

(4S)-4-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one (PubChem CID 11686508) has the molecular formula C22H17F26NO2 and a molecular weight of 821.33 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-5,5-bis(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-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
• PubChem CID: 11686508
• Molecular Formula: C22H17F26NO2
• Molecular Weight: 821.33 g/mol
• Exact Mass: 821.08
• IUPAC Name: (4S)-4-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H]1NC(=O)OC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H17F26NO2/c1-7(2)8-10(51-9(50)49-8,3-5-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)4-6-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h7-8H,3-6H2,1-2H3,(H,49,50)/t8-/m0/s1
• InChIKey: LMCACJDYTYCWFJ-QMMMGPOBSA-N
• XLogP: 10.53
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.33
LogP ≤ 5	10.53
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-propan-2-yl-5,5-bis(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-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one (CID 11686508) is (4S)-4-propan-2-yl-5,5-bis(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-propan-2-yl-5,5-bis(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-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one is CC(C)[C@@H]1NC(=O)OC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

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

The InChIKey is LMCACJDYTYCWFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C22H17F26NO2/c1-7(2)8-10(51-9(50)49-8,3-5-11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)4-6-12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h7-8H,3-6H2,1-2H3,(H,49,50)/t8-/m0/s1.

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

(4S)-4-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one has a molecular weight of 821.33 g/mol, XLogP of 10.53, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-propan-2-yl-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).