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

C55H78F18O9 — CID 90946869

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

[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90946869) has the molecular formula C55H78F18O9 and a molecular weight of 1225.18 g/mol. Its IUPAC name is [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90946869
• Molecular Formula: C55H78F18O9
• Molecular Weight: 1225.18 g/mol
• Exact Mass: 1224.54
• IUPAC Name: [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC(CC(C)(C)C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C1C)C(C)(C(=O)OC(C)C(O)(C(F)(F)F)C(F)(F)F)C2.CC1C2CC(C1C)C(C)(C(=O)OC(C1CCCC1)C(O)(C(F)(F)F)C(F)(F)F)C2
• InChI: InChI=1S/C20H28F6O3.C19H28F6O3.C16H22F6O3/c1-10-11(2)14-8-13(10)9-17(14,3)16(27)29-15(12-6-4-5-7-12)18(28,19(21,22)23)20(24,25)26;1-9-10(2)12-6-11(9)7-13(12)15(26)28-14(8-16(3,4)5)17(27,18(20,21)22)19(23,24)25;1-7-8(2)11-5-10(7)6-13(11,4)12(23)25-9(3)14(24,15(17,18)19)16(20,21)22/h10-15,28H,4-9H2,1-3H3;9-14,27H,6-8H2,1-5H3;7-11,24H,5-6H2,1-4H3
• InChIKey: NPYACKUHSXZOSY-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.18
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 90946869) is [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

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

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

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

The InChIKey is NPYACKUHSXZOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O3.C19H28F6O3.C16H22F6O3/c1-10-11(2)14-8-13(10)9-17(14,3)16(27)29-15(12-6-4-5-7-12)18(28,19(21,22)23)20(24,25)26;1-9-10(2)12-6-11(9)7-13(12)15(26)28-14(8-16(3,4)5)17(27,18(20,21)22)19(23,24)25;1-7-8(2)11-5-10(7)6-13(11,4)12(23)25-9(3)14(24,15(17,18)19)16(20,21)22/h10-15,28H,4-9H2,1-3H3;9-14,27H,6-8H2,1-5H3;7-11,24H,5-6H2,1-4H3.

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

[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1225.18 g/mol, XLogP of 14.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;[1,1,1-trifluoro-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)hexan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90946869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).