[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate

C10H13F3O2 — CID 134934136

IUPAC[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1CC2CCC1CC2)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c11-10(12,13)9(14)15-8-5-6-1-3-7(8)4-2-6/h6-8H,1-5H2/t6?,7?,8-/m0/s1
InChIKeyZGUPKZSOPLQGGZ-RRQHEKLDSA-N
MW222.21 g/mol
LogP2.67
Rot. Bonds1

About [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate

[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate (PubChem CID 134934136) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate
PubChem CID134934136
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@H]1CC2CCC1CC2)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c11-10(12,13)9(14)15-8-5-6-1-3-7(8)4-2-6/h6-8H,1-5H2/t6?,7?,8-/m0/s1
InChIKeyZGUPKZSOPLQGGZ-RRQHEKLDSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate (CID 134934136) is [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate is O=C(O[C@H]1CC2CCC1CC2)C(F)(F)F.
What is the InChIKey of [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate?
The InChIKey is ZGUPKZSOPLQGGZ-RRQHEKLDSA-N. The full InChI is InChI=1S/C10H13F3O2/c11-10(12,13)9(14)15-8-5-6-1-3-7(8)4-2-6/h6-8H,1-5H2/t6?,7?,8-/m0/s1.
What are the key properties of [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate?
[(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate has a molecular weight of 222.21 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bicyclo[2.2.2]octanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134934136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).