2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C45H55F27O8 — CID 161291261

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 161291261) has the molecular formula C45H55F27O8 and a molecular weight of 1236.87 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 161291261
• Molecular Formula: C45H55F27O8
• Molecular Weight: 1236.87 g/mol
• Exact Mass: 1236.35
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H18F12O2.C16H22F6O3.C12H15F9O3/c1-6-7(2)9-3-8(6)4-10(9)11(30)31-5-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22;1-5-8(4,10(13,14)15)6(22)24-7(2,3)9(23,11(16,17)18)12(19,20)21/h6-10,12H,3-5H2,1-2H3;7-11,24H,5-6H2,1-4H3;23H,5H2,1-4H3
• InChIKey: VGJIZQJLGHCOJO-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.87
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 161291261) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is VGJIZQJLGHCOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F12O2.C16H22F6O3.C12H15F9O3/c1-6-7(2)9-3-8(6)4-10(9)11(30)31-5-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18)19;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22;1-5-8(4,10(13,14)15)6(22)24-7(2,3)9(23,11(16,17)18)12(19,20)21/h6-10,12H,3-5H2,1-2H3;7-11,24H,5-6H2,1-4H3;23H,5H2,1-4H3.

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1236.87 g/mol, XLogP of 14.13, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 161291261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).