[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H22F8O3 — CID 58887049

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58887049) has the molecular formula C20H22F8O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 58887049
• Molecular Formula: C20H22F8O3
• Molecular Weight: 462.38 g/mol
• Exact Mass: 462.14
• IUPAC Name: [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: O=C(OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C1(C(F)(F)F)CC2C=CC1C2
• InChI: InChI=1S/C20H22F8O3/c21-15(22)18(20(26,27)28,30-9-13-6-10-1-3-12(13)5-10)31-16(29)17(19(23,24)25)8-11-2-4-14(17)7-11/h2,4,10-15H,1,3,5-9H2
• InChIKey: JLMIDNUWODCWAB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58887049) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C1(C(F)(F)F)CC2C=CC1C2.

What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is JLMIDNUWODCWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F8O3/c21-15(22)18(20(26,27)28,30-9-13-6-10-1-3-12(13)5-10)31-16(29)17(19(23,24)25)8-11-2-4-14(17)7-11/h2,4,10-15H,1,3,5-9H2.

What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 462.38 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58887049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).