1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane

C16H22F9NO — CID 130427265

About 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane

1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane (PubChem CID 130427265) has the molecular formula C16H22F9NO and a molecular weight of 415.34 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane.

Molecular Properties

• Compound Name: 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane
• PubChem CID: 130427265
• Molecular Formula: C16H22F9NO
• Molecular Weight: 415.34 g/mol
• Exact Mass: 415.16
• IUPAC Name: 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane
• SMILES: FC(N1CCCCCC1)C(F)(F)C1CCCC(C(F)(F)C(F)C(F)(F)F)O1
• InChI: InChI=1S/C16H22F9NO/c17-12(16(23,24)25)14(19,20)10-6-5-7-11(27-10)15(21,22)13(18)26-8-3-1-2-4-9-26/h10-13H,1-9H2
• InChIKey: KFLMNGMQKAIQTK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.34
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane?

The IUPAC name of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane (CID 130427265) is 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane.

What is the SMILES notation for 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane?

The canonical SMILES for 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane is FC(N1CCCCCC1)C(F)(F)C1CCCC(C(F)(F)C(F)C(F)(F)F)O1.

What is the InChIKey of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane?

The InChIKey is KFLMNGMQKAIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F9NO/c17-12(16(23,24)25)14(19,20)10-6-5-7-11(27-10)15(21,22)13(18)26-8-3-1-2-4-9-26/h10-13H,1-9H2.

What are the key properties of 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane?

1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane has a molecular weight of 415.34 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,2-trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane is sourced from PubChem (CID 130427265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).