tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate

C20H30F6O3 — CID 20756307

About tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate

tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate (PubChem CID 20756307) has the molecular formula C20H30F6O3 and a molecular weight of 432.45 g/mol. Its IUPAC name is tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
• PubChem CID: 20756307
• Molecular Formula: C20H30F6O3
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.21
• IUPAC Name: tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
• SMILES: CC1C2CC(C1C)C(C)(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C20H30F6O3/c1-11-12(2)14-7-13(11)8-17(14,6)10-18(19(21,22)23,20(24,25)26)28-9-15(27)29-16(3,4)5/h11-14H,7-10H2,1-6H3
• InChIKey: FDBWSZCEFXGNJE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate (CID 20756307) is tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate is CC1C2CC(C1C)C(C)(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C2.

What is the InChIKey of tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?

The InChIKey is FDBWSZCEFXGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O3/c1-11-12(2)14-7-13(11)8-17(14,6)10-18(19(21,22)23,20(24,25)26)28-9-15(27)29-16(3,4)5/h11-14H,7-10H2,1-6H3.

What are the key properties of tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate?

tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate has a molecular weight of 432.45 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate is sourced from PubChem (CID 20756307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).