[2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C22H25F15O4 — CID 58205758

About [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58205758) has the molecular formula C22H25F15O4 and a molecular weight of 638.41 g/mol. Its IUPAC name is [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 58205758
• Molecular Formula: C22H25F15O4
• Molecular Weight: 638.41 g/mol
• Exact Mass: 638.15
• IUPAC Name: [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CCC(C)(C(=O)OC1(C)CC2CC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H25F15O4/c1-4-14(2,18(23,24)25)13(38)41-15(3)6-9-5-12(15)11(8-17(40,21(32,33)34)22(35,36)37)10(9)7-16(39,19(26,27)28)20(29,30)31/h9-12,39-40H,4-8H2,1-3H3
• InChIKey: PGZXCLNOKBPGSE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.41
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58205758) is [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

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

The canonical SMILES for [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CC2CC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

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

The InChIKey is PGZXCLNOKBPGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F15O4/c1-4-14(2,18(23,24)25)13(38)41-15(3)6-9-5-12(15)11(8-17(40,21(32,33)34)22(35,36)37)10(9)7-16(39,19(26,27)28)20(29,30)31/h9-12,39-40H,4-8H2,1-3H3.

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

[2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 638.41 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-5,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58205758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).