tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate

C37H46F14O8 — CID 23520731

About tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate

tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate (PubChem CID 23520731) has the molecular formula C37H46F14O8 and a molecular weight of 884.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
• PubChem CID: 23520731
• Molecular Formula: C37H46F14O8
• Molecular Weight: 884.74 g/mol
• Exact Mass: 884.30
• IUPAC Name: tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate
• SMILES: CC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C37H46F14O8/c1-17(19-9-11-21(12-10-19)31(35(43,44)45,36(46,47)48)59-27(54)58-29(6,7)8)15-30(34(40,41)42,26(53)57-28(3,4)5)16-24-18(2)22-13-20(24)14-23(22)25(52)32(38,39)33(55,56)37(49,50)51/h9-12,17-18,20,22-25,52,55-56H,13-16H2,1-8H3
• InChIKey: YMFMYSAIKBJQNL-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.74
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?

The IUPAC name of tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate (CID 23520731) is tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate.

What is the SMILES notation for tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?

The canonical SMILES for tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate is CC(CC(CC1C2CC(C1C)C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C2)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?

The InChIKey is YMFMYSAIKBJQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F14O8/c1-17(19-9-11-21(12-10-19)31(35(43,44)45,36(46,47)48)59-27(54)58-29(6,7)8)15-30(34(40,41)42,26(53)57-28(3,4)5)16-24-18(2)22-13-20(24)14-23(22)25(52)32(38,39)33(55,56)37(49,50)51/h9-12,17-18,20,22-25,52,55-56H,13-16H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate?

tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate has a molecular weight of 884.74 g/mol, XLogP of 9.88, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]phenyl]-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 23520731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).