1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate

C27H30F18O7 — CID 20751088

About 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate

1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate (PubChem CID 20751088) has the molecular formula C27H30F18O7 and a molecular weight of 808.49 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
• PubChem CID: 20751088
• Molecular Formula: C27H30F18O7
• Molecular Weight: 808.49 g/mol
• Exact Mass: 808.17
• IUPAC Name: 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate
• SMILES: CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C(C(=O)OC(C)(C)C)(C(C)C(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H30F18O7/c1-10-14-7-12(6-13(14)8-19(48,22(30,31)32)23(33,34)35)15(10)21(24(36,37)38,17(47)50-18(3,4)5)11(2)16(46)49-9-20(28,29)51-25(39,40)26(41,42)52-27(43,44)45/h10-15,48H,6-9H2,1-5H3
• InChIKey: HKTOUAASMULACH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.49
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate?

The IUPAC name of 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate (CID 20751088) is 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate.

What is the SMILES notation for 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate?

The canonical SMILES for 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate is CC1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C(C(=O)OC(C)(C)C)(C(C)C(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate?

The InChIKey is HKTOUAASMULACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F18O7/c1-10-14-7-12(6-13(14)8-19(48,22(30,31)32)23(33,34)35)15(10)21(24(36,37)38,17(47)50-18(3,4)5)11(2)16(46)49-9-20(28,29)51-25(39,40)26(41,42)52-27(43,44)45/h10-15,48H,6-9H2,1-5H3.

What are the key properties of 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate?

1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate has a molecular weight of 808.49 g/mol, XLogP of 8.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethyl] 3-methyl-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)butanedioate is sourced from PubChem (CID 20751088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).