ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H10BrF3O3 — CID 56930874

IUPACethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)(F)F)[C@H]2O[C@@H]1C=C2Br
InChIInChI=1S/C10H10BrF3O3/c1-2-16-9(15)6-5-3-4(11)8(17-5)7(6)10(12,13)14/h3,5-8H,2H2,1H3/t5-,6+,7-,8+/m1/s1
InChIKeyFHRADCHZOXEXBU-CWKFCGSDSA-N
MW315.09 g/mol
LogP2.40
Rot. Bonds2

About ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 56930874) has the molecular formula C10H10BrF3O3 and a molecular weight of 315.09 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID56930874
Molecular FormulaC10H10BrF3O3
Molecular Weight315.09 g/mol
Exact Mass313.98
IUPAC Nameethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)(F)F)[C@H]2O[C@@H]1C=C2Br
InChIInChI=1S/C10H10BrF3O3/c1-2-16-9(15)6-5-3-4(11)8(17-5)7(6)10(12,13)14/h3,5-8H,2H2,1H3/t5-,6+,7-,8+/m1/s1
InChIKeyFHRADCHZOXEXBU-CWKFCGSDSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 56930874) is ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)(F)F)[C@H]2O[C@@H]1C=C2Br.
What is the InChIKey of ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FHRADCHZOXEXBU-CWKFCGSDSA-N. The full InChI is InChI=1S/C10H10BrF3O3/c1-2-16-9(15)6-5-3-4(11)8(17-5)7(6)10(12,13)14/h3,5-8H,2H2,1H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 315.09 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-5-bromo-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 56930874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).