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

C95H132F30O15 — CID 91040577

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

[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91040577) has the molecular formula C95H132F30O15 and a molecular weight of 2084.03 g/mol. Its IUPAC name is [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 91040577
• Molecular Formula: C95H132F30O15
• Molecular Weight: 2084.03 g/mol
• Exact Mass: 2082.91
• IUPAC Name: [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)C(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.CC1C2CC(C(=O)OC(CC3C4CC5CC(C4)CC3C5)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C1C)C(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OC(C)(C1CCCC1)C(O)(C(F)(F)F)C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OCC(O)(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C25H34F6O3.C21H30F6O3.2C17H24F6O3.C15H20F6O3/c1-11-12(2)18-8-15(11)9-20(18)22(32)34-21(23(33,24(26,27)28)25(29,30)31)10-19-16-4-13-3-14(6-16)7-17(19)5-13;1-11-12(2)15-9-13(11)10-17(15,3)16(28)30-18(4,14-7-5-6-8-14)19(29,20(22,23)24)21(25,26)27;1-8-9(2)11-6-10(8)7-14(11,5)12(24)26-13(3,4)15(25,16(18,19)20)17(21,22)23;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;1-7-8(2)10-4-9(7)5-12(10,3)11(22)24-6-13(23,14(16,17)18)15(19,20)21/h11-21,33H,3-10H2,1-2H3;11-15,29H,5-10H2,1-4H3;8-11,25H,6-7H2,1-5H3;7-13,25H,5-6H2,1-4H3;7-10,23H,4-6H2,1-3H3
• InChIKey: UQICAQVOADWKAY-UHFFFAOYSA-N
• XLogP: 24.32
• TPSA: 232.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.03
LogP ≤ 5	24.32
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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 91040577) is [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)C(OC(=O)C1CC2CC1C(C)C2C)C(O)(C(F)(F)F)C(F)(F)F.CC1C2CC(C(=O)OC(CC3C4CC5CC(C4)CC3C5)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C1C)C(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OC(C)(C1CCCC1)C(O)(C(F)(F)F)C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OCC(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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UQICAQVOADWKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F6O3.C21H30F6O3.2C17H24F6O3.C15H20F6O3/c1-11-12(2)18-8-15(11)9-20(18)22(32)34-21(23(33,24(26,27)28)25(29,30)31)10-19-16-4-13-3-14(6-16)7-17(19)5-13;1-11-12(2)15-9-13(11)10-17(15,3)16(28)30-18(4,14-7-5-6-8-14)19(29,20(22,23)24)21(25,26)27;1-8-9(2)11-6-10(8)7-14(11,5)12(24)26-13(3,4)15(25,16(18,19)20)17(21,22)23;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;1-7-8(2)10-4-9(7)5-12(10,3)11(22)24-6-13(23,14(16,17)18)15(19,20)21/h11-21,33H,3-10H2,1-2H3;11-15,29H,5-10H2,1-4H3;8-11,25H,6-7H2,1-5H3;7-13,25H,5-6H2,1-4H3;7-10,23H,4-6H2,1-3H3.

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

[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 2084.03 g/mol, XLogP of 24.32, 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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-cyclopentyl-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] 2,5,6-trimethylbicyclo[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;[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91040577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).