[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C94H126F36O15 — CID 90957103

About [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90957103) has the molecular formula C94H126F36O15 and a molecular weight of 2179.95 g/mol. Its IUPAC name is [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90957103
• Molecular Formula: C94H126F36O15
• Molecular Weight: 2179.95 g/mol
• Exact Mass: 2178.85
• IUPAC Name: [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)C(OC(=O)C1(C)CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.CC(C)C(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.CC1C2CC(C1C)C(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C(=O)OC(C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OC(CC1C3CC4CC(C3)CC1C4)C(O)(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C26H36F6O3.C18H26F6O3.C17H21F9O3.C17H24F6O3.C16H19F9O3/c1-12-13(2)20-9-18(12)11-23(20,3)22(33)35-21(24(34,25(27,28)29)26(30,31)32)10-19-16-5-14-4-15(7-16)8-17(19)6-14;1-8(2)13(16(26,17(19,20)21)18(22,23)24)27-14(25)15(5)7-11-6-12(15)10(4)9(11)3;1-7-8(2)10-5-9(7)6-13(10,15(18,19)20)11(27)29-12(3,4)14(28,16(21,22)23)17(24,25)26;1-7(2)13(15(25,16(18,19)20)17(21,22)23)26-14(24)12-6-10-5-11(12)9(4)8(10)3;1-6-7(2)10-4-9(6)5-12(10,14(17,18)19)11(26)28-8(3)13(27,15(20,21)22)16(23,24)25/h12-21,34H,4-11H2,1-3H3;8-13,26H,6-7H2,1-5H3;7-10,28H,5-6H2,1-4H3;7-13,25H,5-6H2,1-4H3;6-10,27H,4-5H2,1-3H3
• InChIKey: QKKXMWUJIVOSSH-UHFFFAOYSA-N
• XLogP: 25.26
• TPSA: 232.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.95
LogP ≤ 5	25.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 90957103) is [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC(C)C(OC(=O)C1(C)CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.CC(C)C(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.CC1C2CC(C1C)C(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C(=O)OC(C)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OC(CC1C3CC4CC(C3)CC1C4)C(O)(C(F)(F)F)C(F)(F)F)C2.

What is the InChIKey of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is QKKXMWUJIVOSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F6O3.C18H26F6O3.C17H21F9O3.C17H24F6O3.C16H19F9O3/c1-12-13(2)20-9-18(12)11-23(20,3)22(33)35-21(24(34,25(27,28)29)26(30,31)32)10-19-16-5-14-4-15(7-16)8-17(19)6-14;1-8(2)13(16(26,17(19,20)21)18(22,23)24)27-14(25)15(5)7-11-6-12(15)10(4)9(11)3;1-7-8(2)10-5-9(7)6-13(10,15(18,19)20)11(27)29-12(3,4)14(28,16(21,22)23)17(24,25)26;1-7(2)13(15(25,16(18,19)20)17(21,22)23)26-14(24)12-6-10-5-11(12)9(4)8(10)3;1-6-7(2)10-4-9(6)5-12(10,14(17,18)19)11(26)28-8(3)13(27,15(20,21)22)16(23,24)25/h12-21,34H,4-11H2,1-3H3;8-13,26H,6-7H2,1-5H3;7-10,28H,5-6H2,1-4H3;7-13,25H,5-6H2,1-4H3;6-10,27H,4-5H2,1-3H3.

What are the key properties of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 2179.95 g/mol, XLogP of 25.26, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90957103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).