3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane

C15H14F16O3 — CID 18405884

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane

3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane (PubChem CID 18405884) has the molecular formula C15H14F16O3 and a molecular weight of 546.24 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane.

Molecular Properties

• Compound Name: 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane
• PubChem CID: 18405884
• Molecular Formula: C15H14F16O3
• Molecular Weight: 546.24 g/mol
• Exact Mass: 546.07
• IUPAC Name: 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane
• SMILES: FC(F)(F)COCC1(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1
• InChI: InChI=1S/C15H14F16O3/c16-9(17,1-2-32-3-8(4-33-5-8)6-34-7-10(18,19)20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h1-7H2
• InChIKey: QZWGMRVFXXXPPC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.24
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane?

The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane (CID 18405884) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane.

What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane?

The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane is FC(F)(F)COCC1(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC1.

What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane?

The InChIKey is QZWGMRVFXXXPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F16O3/c16-9(17,1-2-32-3-8(4-33-5-8)6-34-7-10(18,19)20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)31/h1-7H2.

What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane?

3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane has a molecular weight of 546.24 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)-3-(2,2,2-trifluoroethoxymethyl)oxetane is sourced from PubChem (CID 18405884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).