[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate

C25H23F27O6 — CID 21053328

About [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate

[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21053328) has the molecular formula C25H23F27O6 and a molecular weight of 932.40 g/mol. Its IUPAC name is [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 21053328
• Molecular Formula: C25H23F27O6
• Molecular Weight: 932.40 g/mol
• Exact Mass: 932.11
• IUPAC Name: [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CCC(C)(C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H23F27O6/c1-3-12(2,17(26,27)28)11(53)58-10(8(4-13(54,18(29,30)31)19(32,33)34)5-14(55,20(35,36)37)21(38,39)40)9(6-15(56,22(41,42)43)23(44,45)46)7-16(57,24(47,48)49)25(50,51)52/h8-10,54-57H,3-7H2,1-2H3
• InChIKey: IAFRAMACWMTZPR-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.40
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21053328) is [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is IAFRAMACWMTZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F27O6/c1-3-12(2,17(26,27)28)11(53)58-10(8(4-13(54,18(29,30)31)19(32,33)34)5-14(55,20(35,36)37)21(38,39)40)9(6-15(56,22(41,42)43)23(44,45)46)7-16(57,24(47,48)49)25(50,51)52/h8-10,54-57H,3-7H2,1-2H3.

What are the key properties of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate?

[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 932.40 g/mol, XLogP of 9.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21053328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).