2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C16H20F6O5 — CID 20826486

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H20F6O5/c1-7-8(2)10-5-9(7)6-11(10)12(23)26-3-4-27-13(24)14(25,15(17,18)19)16(20,21)22/h7-11,25H,3-6H2,1-2H3
InChIKeyXWUIIAPSDTUMMG-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.86
Rot. Bonds5

About 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826486) has the molecular formula C16H20F6O5 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826486
Molecular FormulaC16H20F6O5
Molecular Weight406.32 g/mol
Exact Mass406.12
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H20F6O5/c1-7-8(2)10-5-9(7)6-11(10)12(23)26-3-4-27-13(24)14(25,15(17,18)19)16(20,21)22/h7-11,25H,3-6H2,1-2H3
InChIKeyXWUIIAPSDTUMMG-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20826486) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XWUIIAPSDTUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O5/c1-7-8(2)10-5-9(7)6-11(10)12(23)26-3-4-27-13(24)14(25,15(17,18)19)16(20,21)22/h7-11,25H,3-6H2,1-2H3.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).