methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate

C16H18BrFO3 — CID 146447164

IUPACmethyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCOC(=O)CC12CCC(c3ccc(Br)c(F)c3)(CC1)CO2
InChIInChI=1S/C16H18BrFO3/c1-20-14(19)9-16-6-4-15(5-7-16,10-21-16)11-2-3-12(17)13(18)8-11/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQLJACIYLYDIVDC-UHFFFAOYSA-N
MW357.22 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate

methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate (PubChem CID 146447164) has the molecular formula C16H18BrFO3 and a molecular weight of 357.22 g/mol. Its IUPAC name is methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
PubChem CID146447164
Molecular FormulaC16H18BrFO3
Molecular Weight357.22 g/mol
Exact Mass356.04
IUPAC Namemethyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCOC(=O)CC12CCC(c3ccc(Br)c(F)c3)(CC1)CO2
InChIInChI=1S/C16H18BrFO3/c1-20-14(19)9-16-6-4-15(5-7-16,10-21-16)11-2-3-12(17)13(18)8-11/h2-3,8H,4-7,9-10H2,1H3
InChIKeyQLJACIYLYDIVDC-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate (CID 146447164) is methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate is COC(=O)CC12CCC(c3ccc(Br)c(F)c3)(CC1)CO2.
What is the InChIKey of methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The InChIKey is QLJACIYLYDIVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFO3/c1-20-14(19)9-16-6-4-15(5-7-16,10-21-16)11-2-3-12(17)13(18)8-11/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate has a molecular weight of 357.22 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromo-3-fluorophenyl)-2-oxabicyclo[2.2.2]octan-1-yl]acetate is sourced from PubChem (CID 146447164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).