tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane

C33H42F18O6 — CID 90966421

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane

tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane (PubChem CID 90966421) has the molecular formula C33H42F18O6 and a molecular weight of 876.66 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
• PubChem CID: 90966421
• Molecular Formula: C33H42F18O6
• Molecular Weight: 876.66 g/mol
• Exact Mass: 876.27
• IUPAC Name: tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane
• SMILES: CC1C(C)C2CC1C(F)(F)C2(F)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.COCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)C2CC(C(C)C2C)C1(F)F
• InChI: InChI=1S/C17H21F9O3.C16H21F9O3/c1-7-8(2)10-6-9(7)13(18,14(10,19)20)15(16(21,22)23,17(24,25)26)29-11(27)28-12(3,4)5;1-8-9(2)11-6-10(8)12(17,13(11,18)19)14(15(20,21)22,16(23,24)25)28-7-27-5-4-26-3/h7-10H,6H2,1-5H3;8-11H,4-7H2,1-3H3
• InChIKey: DNUSAKUHOONGFW-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.66
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?

The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane (CID 90966421) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane.

What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?

The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane is CC1C(C)C2CC1C(F)(F)C2(F)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.COCCOCOC(C(F)(F)F)(C(F)(F)F)C1(F)C2CC(C(C)C2C)C1(F)F.

What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?

The InChIKey is DNUSAKUHOONGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O3.C16H21F9O3/c1-7-8(2)10-6-9(7)13(18,14(10,19)20)15(16(21,22)23,17(24,25)26)29-11(27)28-12(3,4)5;1-8-9(2)11-6-10(8)12(17,13(11,18)19)14(15(20,21)22,16(23,24)25)28-7-27-5-4-26-3/h7-10H,6H2,1-5H3;8-11H,4-7H2,1-3H3.

What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane?

tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane has a molecular weight of 876.66 g/mol, XLogP of 10.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate;2,2,3-trifluoro-3-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-5,6-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 90966421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).