[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C18H23F9O3 — CID 58776678

About [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58776678) has the molecular formula C18H23F9O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 58776678
• Molecular Formula: C18H23F9O3
• Molecular Weight: 458.36 g/mol
• Exact Mass: 458.15
• IUPAC Name: [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C1C)C(C(=O)OC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2
• InChI: InChI=1S/C18H23F9O3/c1-8-9(2)11-5-10(8)6-14(11,16(19,20)21)12(28)30-13(3,4)7-15(29,17(22,23)24)18(25,26)27/h8-11,29H,5-7H2,1-4H3
• InChIKey: VBGICQGFWJXHQB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.36
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58776678) is [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC(C)(C)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2.

What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VBGICQGFWJXHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F9O3/c1-8-9(2)11-5-10(8)6-14(11,16(19,20)21)12(28)30-13(3,4)7-15(29,17(22,23)24)18(25,26)27/h8-11,29H,5-7H2,1-4H3.

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

[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58776678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).