[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C₂₉H₃₄F₁₂O₆ — CID 159841949

About [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 159841949) has the molecular formula C₂₉H₃₄F₁₂O₆ and a molecular weight of 706.56 g/mol. Its IUPAC name is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
• PubChem CID: 159841949
• Molecular Formula: C₂₉H₃₄F₁₂O₆
• Molecular Weight: 706.56 g/mol
• Exact Mass: 706.22
• IUPAC Name: [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
• SMILES: C=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2.C=CC(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2
• InChI: InChI=1S/C15H18F6O3.C14H16F6O3/c1-8(2)11(22)24-12(6-9-3-4-10(12)5-9)7-13(23,14(16,17)18)15(19,20)21;1-2-10(21)23-11(6-8-3-4-9(11)5-8)7-12(22,13(15,16)17)14(18,19)20/h9-10,23H,1,3-7H2,2H3;2,8-9,22H,1,3-7H2
• InChIKey: NOUDLHGUMUYZPL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.56
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?

The IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 159841949) is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

What is the SMILES notation for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?

The canonical SMILES for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2.C=CC(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2.

What is the InChIKey of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?

The InChIKey is NOUDLHGUMUYZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O3.C14H16F6O3/c1-8(2)11(22)24-12(6-9-3-4-10(12)5-9)7-13(23,14(16,17)18)15(19,20)21;1-2-10(21)23-11(6-8-3-4-9(11)5-8)7-12(22,13(15,16)17)14(18,19)20/h9-10,23H,1,3-7H2,2H3;2,8-9,22H,1,3-7H2.

What are the key properties of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 706.56 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 159841949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159841949 — identifiers, structure, computed properties (public domain)

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