tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C25H36F6O3 — CID 23520742

About tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23520742) has the molecular formula C25H36F6O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 23520742
• Molecular Formula: C25H36F6O3
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.26
• IUPAC Name: tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C25H36F6O3/c1-11-13-6-15(10-23(33,24(26,27)28)25(29,30)31)17(7-13)20(11)19-12(2)16-8-14(19)9-18(16)21(32)34-22(3,4)5/h11-20,33H,6-10H2,1-5H3
• InChIKey: ZNQYCTRNDKLXAB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 23520742) is tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ZNQYCTRNDKLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O3/c1-11-13-6-15(10-23(33,24(26,27)28)25(29,30)31)17(7-13)20(11)19-12(2)16-8-14(19)9-18(16)21(32)34-22(3,4)5/h11-20,33H,6-10H2,1-5H3.

What are the key properties of tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 498.55 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23520742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).