1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate

C53H75F15O6 — CID 91598857

About 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate

1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91598857) has the molecular formula C53H75F15O6 and a molecular weight of 1093.15 g/mol. Its IUPAC name is 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 91598857
• Molecular Formula: C53H75F15O6
• Molecular Weight: 1093.15 g/mol
• Exact Mass: 1092.53
• IUPAC Name: 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CC1C2CC(CC(OCOC34CC5CC(CC(C5)C3)C4)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC)C(F)(F)F.FC(F)(F)C(CC1CC2CCC1C2)(OCOC12CC3CC(CC(C3)C1)C2)C(F)(F)F
• InChI: InChI=1S/C24H34F6O2.C22H30F6O2.C7H11F3O2/c1-13-14(2)20-7-18(13)6-19(20)11-22(23(25,26)27,24(28,29)30)32-12-31-21-8-15-3-16(9-21)5-17(4-15)10-21;23-21(24,25)20(22(26,27)28,11-18-7-13-1-2-17(18)6-13)30-12-29-19-8-14-3-15(9-19)5-16(4-14)10-19;1-4-6(2,5(11)12-3)7(8,9)10/h13-20H,3-12H2,1-2H3;13-18H,1-12H2;4H2,1-3H3
• InChIKey: QWVRQCJSZRPGSI-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.15
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate (CID 91598857) is 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(CC(OCOC34CC5CC(CC(C5)C3)C4)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC)C(F)(F)F.FC(F)(F)C(CC1CC2CCC1C2)(OCOC12CC3CC(CC(C3)C1)C2)C(F)(F)F.

What is the InChIKey of 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is QWVRQCJSZRPGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F6O2.C22H30F6O2.C7H11F3O2/c1-13-14(2)20-7-18(13)6-19(20)11-22(23(25,26)27,24(28,29)30)32-12-31-21-8-15-3-16(9-21)5-17(4-15)10-21;23-21(24,25)20(22(26,27)28,11-18-7-13-1-2-17(18)6-13)30-12-29-19-8-14-3-15(9-19)5-16(4-14)10-19;1-4-6(2,5(11)12-3)7(8,9)10/h13-20H,3-12H2,1-2H3;13-18H,1-12H2;4H2,1-3H3.

What are the key properties of 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate?

1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1093.15 g/mol, XLogP of 15.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;1-[[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethoxy]adamantane;methyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91598857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).