[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

C13H18F2O4 — CID 58225999

IUPAC[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCC1(OC(=O)COC(=O)C(F)F)CC2CCC1C2
InChIInChI=1S/C13H18F2O4/c1-2-13(6-8-3-4-9(13)5-8)19-10(16)7-18-12(17)11(14)15/h8-9,11H,2-7H2,1H3
InChIKeyMXRPKOAMEQXLBE-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.31
Rot. Bonds5

About [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225999) has the molecular formula C13H18F2O4 and a molecular weight of 276.28 g/mol. Its IUPAC name is [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225999
Molecular FormulaC13H18F2O4
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCC1(OC(=O)COC(=O)C(F)F)CC2CCC1C2
InChIInChI=1S/C13H18F2O4/c1-2-13(6-8-3-4-9(13)5-8)19-10(16)7-18-12(17)11(14)15/h8-9,11H,2-7H2,1H3
InChIKeyMXRPKOAMEQXLBE-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (CID 58225999) is [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is CCC1(OC(=O)COC(=O)C(F)F)CC2CCC1C2.
What is the InChIKey of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is MXRPKOAMEQXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4/c1-2-13(6-8-3-4-9(13)5-8)19-10(16)7-18-12(17)11(14)15/h8-9,11H,2-7H2,1H3.
What are the key properties of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 276.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).