1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate

C13H13F12NO4S — CID 58527761

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate (PubChem CID 58527761) has the molecular formula C13H13F12NO4S and a molecular weight of 507.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
• PubChem CID: 58527761
• Molecular Formula: C13H13F12NO4S
• Molecular Weight: 507.29 g/mol
• Exact Mass: 507.04
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C13H13F12NO4S/c1-9(14,15)12(22,23)13(24,25)31(28,29)26-4-2-6(3-5-26)7(27)30-8(10(16,17)18)11(19,20)21/h6,8H,2-5H2,1H3
• InChIKey: PHLRTJHOKODECI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.29
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate (CID 58527761) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate?

The InChIKey is PHLRTJHOKODECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F12NO4S/c1-9(14,15)12(22,23)13(24,25)31(28,29)26-4-2-6(3-5-26)7(27)30-8(10(16,17)18)11(19,20)21/h6,8H,2-5H2,1H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate has a molecular weight of 507.29 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58527761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).