2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C49H71F15O6 — CID 91393952

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91393952) has the molecular formula C49H71F15O6 and a molecular weight of 1041.07 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 91393952
• Molecular Formula: C49H71F15O6
• Molecular Weight: 1041.07 g/mol
• Exact Mass: 1040.50
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C19H32O2.C17H21F9O3.C13H18F6O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h13-15H,6-12H2,1-5H3;8-11,28H,3-7H2,1-2H3;6-10,20H,3-5H2,1-2H3
• InChIKey: XKMVZGBKYUKIGA-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.07
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 91393952) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is XKMVZGBKYUKIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C17H21F9O3.C13H18F6O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-3-13(2,15(18,19)20)12(27)29-11-6-8-4-9(10(11)5-8)7-14(28,16(21,22)23)17(24,25)26;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19/h13-15H,6-12H2,1-5H3;8-11,28H,3-7H2,1-2H3;6-10,20H,3-5H2,1-2H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1041.07 g/mol, XLogP of 14.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91393952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).