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

C14H20F2O4 — CID 59602375

IUPAC[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2
InChIInChI=1S/C14H20F2O4/c1-3-14(7-9-4-5-10(14)6-9)20-11(17)8-19-12(18)13(2,15)16/h9-10H,3-8H2,1-2H3
InChIKeySBIWEGWRJIWQBC-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.70
Rot. Bonds5

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

[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate (PubChem CID 59602375) has the molecular formula C14H20F2O4 and a molecular weight of 290.31 g/mol. Its IUPAC name is [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate
PubChem CID59602375
Molecular FormulaC14H20F2O4
Molecular Weight290.31 g/mol
Exact Mass290.13
IUPAC Name[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2
InChIInChI=1S/C14H20F2O4/c1-3-14(7-9-4-5-10(14)6-9)20-11(17)8-19-12(18)13(2,15)16/h9-10H,3-8H2,1-2H3
InChIKeySBIWEGWRJIWQBC-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.70
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-difluoropropanoate?
The IUPAC name of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate (CID 59602375) is [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate is CCC1(OC(=O)COC(=O)C(C)(F)F)CC2CCC1C2.
What is the InChIKey of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The InChIKey is SBIWEGWRJIWQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O4/c1-3-14(7-9-4-5-10(14)6-9)20-11(17)8-19-12(18)13(2,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of [2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate?
[2-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate has a molecular weight of 290.31 g/mol, XLogP of 2.70, 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-difluoropropanoate is sourced from PubChem (CID 59602375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).