2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H14F6O5 — CID 20826487

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C14H14F6O5/c15-13(16,17)12(23,14(18,19)20)11(22)25-4-3-24-10(21)9-6-7-1-2-8(9)5-7/h1-2,7-9,23H,3-6H2
InChIKeyOHVMLYHFKNZMSX-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.14
Rot. Bonds5

About 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20826487) has the molecular formula C14H14F6O5 and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20826487
Molecular FormulaC14H14F6O5
Molecular Weight376.25 g/mol
Exact Mass376.07
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C14H14F6O5/c15-13(16,17)12(23,14(18,19)20)11(22)25-4-3-24-10(21)9-6-7-1-2-8(9)5-7/h1-2,7-9,23H,3-6H2
InChIKeyOHVMLYHFKNZMSX-UHFFFAOYSA-N
XLogP2.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59000332
2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121399474
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 88894463
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122546116

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20826487) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OHVMLYHFKNZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O5/c15-13(16,17)12(23,14(18,19)20)11(22)25-4-3-24-10(21)9-6-7-1-2-8(9)5-7/h1-2,7-9,23H,3-6H2.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 2.14, 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 bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20826487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).