tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate

C22H28F12O6 — CID 20743963

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate (PubChem CID 20743963) has the molecular formula C22H28F12O6 and a molecular weight of 616.44 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate
• PubChem CID: 20743963
• Molecular Formula: C22H28F12O6
• Molecular Weight: 616.44 g/mol
• Exact Mass: 616.17
• IUPAC Name: tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate
• SMILES: CC(C)(C)OC(=O)OC(C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H28F12O6/c1-15(2,3)37-13(35)39-17(19(23,24)25,20(26,27)28)11-7-9-12(10-8-11)18(21(29,30)31,22(32,33)34)40-14(36)38-16(4,5)6/h11-12H,7-10H2,1-6H3
• InChIKey: QERTVXNNRRRWNC-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.44
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate?

The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate (CID 20743963) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate.

What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate?

The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(C1CCC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate?

The InChIKey is QERTVXNNRRRWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F12O6/c1-15(2,3)37-13(35)39-17(19(23,24)25,20(26,27)28)11-7-9-12(10-8-11)18(21(29,30)31,22(32,33)34)40-14(36)38-16(4,5)6/h11-12H,7-10H2,1-6H3.

What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate?

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate has a molecular weight of 616.44 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] carbonate is sourced from PubChem (CID 20743963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).