ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate

C11H16F2O2 — CID 121380062

IUPACethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1CC2CCC(C1)C2(F)F
InChIInChI=1S/C11H16F2O2/c1-2-15-10(14)7-5-8-3-4-9(6-7)11(8,12)13/h7-9H,2-6H2,1H3
InChIKeyBCJOVCFIQRYVTO-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.62
Rot. Bonds2

About ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate

ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate (PubChem CID 121380062) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate
PubChem CID121380062
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Nameethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1CC2CCC(C1)C2(F)F
InChIInChI=1S/C11H16F2O2/c1-2-15-10(14)7-5-8-3-4-9(6-7)11(8,12)13/h7-9H,2-6H2,1H3
InChIKeyBCJOVCFIQRYVTO-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate (CID 121380062) is ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C1CC2CCC(C1)C2(F)F.
What is the InChIKey of ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BCJOVCFIQRYVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-2-15-10(14)7-5-8-3-4-9(6-7)11(8,12)13/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate?
ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 218.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 121380062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).