[2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate

C12H16F2O4 — CID 58225875

IUPAC[2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
SMILESO=C(COC(=O)C(F)F)OCC1CC2CCC1C2
InChIInChI=1S/C12H16F2O4/c13-11(14)12(16)18-6-10(15)17-5-9-4-7-1-2-8(9)3-7/h7-9,11H,1-6H2
InChIKeyQKAPJYABRAOPLS-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.77
Rot. Bonds5

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225875) has the molecular formula C12H16F2O4 and a molecular weight of 262.25 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225875
Molecular FormulaC12H16F2O4
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate
SMILESO=C(COC(=O)C(F)F)OCC1CC2CCC1C2
InChIInChI=1S/C12H16F2O4/c13-11(14)12(16)18-6-10(15)17-5-9-4-7-1-2-8(9)3-7/h7-9,11H,1-6H2
InChIKeyQKAPJYABRAOPLS-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate (CID 58225875) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate is O=C(COC(=O)C(F)F)OCC1CC2CCC1C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is QKAPJYABRAOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O4/c13-11(14)12(16)18-6-10(15)17-5-9-4-7-1-2-8(9)3-7/h7-9,11H,1-6H2.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate?
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 262.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-2-oxoethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).