methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate

C13H19FO2 — CID 165474612

IUPACmethyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate
SMILESC=C(F)C1(CC(=O)OC)CC2CCC1CC2
InChIInChI=1S/C13H19FO2/c1-9(14)13(8-12(15)16-2)7-10-3-5-11(13)6-4-10/h10-11H,1,3-8H2,2H3
InChIKeyNEDXTDOIIWBCHG-UHFFFAOYSA-N
MW226.29 g/mol
LogP3.23
Rot. Bonds3

About methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate

methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate (PubChem CID 165474612) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate
PubChem CID165474612
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Namemethyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate
SMILESC=C(F)C1(CC(=O)OC)CC2CCC1CC2
InChIInChI=1S/C13H19FO2/c1-9(14)13(8-12(15)16-2)7-10-3-5-11(13)6-4-10/h10-11H,1,3-8H2,2H3
InChIKeyNEDXTDOIIWBCHG-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate?
The IUPAC name of methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate (CID 165474612) is methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate.
What is the SMILES notation for methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate?
The canonical SMILES for methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate is C=C(F)C1(CC(=O)OC)CC2CCC1CC2.
What is the InChIKey of methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate?
The InChIKey is NEDXTDOIIWBCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-9(14)13(8-12(15)16-2)7-10-3-5-11(13)6-4-10/h10-11H,1,3-8H2,2H3.
What are the key properties of methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate?
methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate has a molecular weight of 226.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-fluoroethenyl)-2-bicyclo[2.2.2]octanyl]acetate is sourced from PubChem (CID 165474612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).