[1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate

C25H36F10O6 — CID 58823579

About [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate

[1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate (PubChem CID 58823579) has the molecular formula C25H36F10O6 and a molecular weight of 622.54 g/mol. Its IUPAC name is [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate
• PubChem CID: 58823579
• Molecular Formula: C25H36F10O6
• Molecular Weight: 622.54 g/mol
• Exact Mass: 622.24
• IUPAC Name: [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate
• SMILES: CCC(C)C1CC(C(F)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C25H36F10O6/c1-9-13(2)14-10-15(21(23(27,28)29,24(30,31)32)40-17(36)38-19(3,4)5)12-16(11-14)22(26,25(33,34)35)41-18(37)39-20(6,7)8/h13-16H,9-12H2,1-8H3
• InChIKey: NETXEJANUSPNMP-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate?

The IUPAC name of [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate (CID 58823579) is [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate.

What is the SMILES notation for [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate?

The canonical SMILES for [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate is CCC(C)C1CC(C(F)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate?

The InChIKey is NETXEJANUSPNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F10O6/c1-9-13(2)14-10-15(21(23(27,28)29,24(30,31)32)40-17(36)38-19(3,4)5)12-16(11-14)22(26,25(33,34)35)41-18(37)39-20(6,7)8/h13-16H,9-12H2,1-8H3.

What are the key properties of [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate?

[1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate has a molecular weight of 622.54 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,2,2,2-tetrafluoroethyl] tert-butyl carbonate is sourced from PubChem (CID 58823579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).