7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid

C36H41F17O8 — CID 23520723

About 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid

7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid (PubChem CID 23520723) has the molecular formula C36H41F17O8 and a molecular weight of 924.68 g/mol. Its IUPAC name is 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid.

Molecular Properties

• Compound Name: 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid
• PubChem CID: 23520723
• Molecular Formula: C36H41F17O8
• Molecular Weight: 924.68 g/mol
• Exact Mass: 924.25
• IUPAC Name: 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid
• SMILES: CC1C(CC(CC(CC(C)(C(=O)O)C(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(C(=O)OC(C)(C)C)C(F)(F)F)C2CC1C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2
• InChI: InChI=1S/C36H41F17O8/c1-15-20-10-17(11-21(20)23(54)30(37,38)31(59,60)36(51,52)53)22(15)14-28(33(42,43)44,25(57)61-26(2,3)4)13-18(12-27(5,24(55)56)32(39,40)41)16-6-8-19(9-7-16)29(58,34(45,46)47)35(48,49)50/h6-9,15,17-18,20-23,54,58-60H,10-14H2,1-5H3,(H,55,56)
• InChIKey: SNZGMIXZKXFNKV-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.68
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid?

The IUPAC name of 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid (CID 23520723) is 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid.

What is the SMILES notation for 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid?

The canonical SMILES for 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid is CC1C(CC(CC(CC(C)(C(=O)O)C(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(C(=O)OC(C)(C)C)C(F)(F)F)C2CC1C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2.

What is the InChIKey of 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid?

The InChIKey is SNZGMIXZKXFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F17O8/c1-15-20-10-17(11-21(20)23(54)30(37,38)31(59,60)36(51,52)53)22(15)14-28(33(42,43)44,25(57)61-26(2,3)4)13-18(12-27(5,24(55)56)32(39,40)41)16-6-8-19(9-7-16)29(58,34(45,46)47)35(48,49)50/h6-9,15,17-18,20-23,54,58-60H,10-14H2,1-5H3,(H,55,56).

What are the key properties of 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid?

7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid has a molecular weight of 924.68 g/mol, XLogP of 8.94, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,7-trifluoro-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methyl-6-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 23520723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).