methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate

C11H9BrF2O3 — CID 162364581

IUPACmethyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
SMILESC=C(F)COc1cc(Br)c(F)cc1C(=O)OC
InChIInChI=1S/C11H9BrF2O3/c1-6(13)5-17-10-4-8(12)9(14)3-7(10)11(15)16-2/h3-4H,1,5H2,2H3
InChIKeyVQJZPQKREWMDND-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate

methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate (PubChem CID 162364581) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
PubChem CID162364581
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Namemethyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
SMILESC=C(F)COc1cc(Br)c(F)cc1C(=O)OC
InChIInChI=1S/C11H9BrF2O3/c1-6(13)5-17-10-4-8(12)9(14)3-7(10)11(15)16-2/h3-4H,1,5H2,2H3
InChIKeyVQJZPQKREWMDND-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate?
The IUPAC name of methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate (CID 162364581) is methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate?
The canonical SMILES for methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate is C=C(F)COc1cc(Br)c(F)cc1C(=O)OC.
What is the InChIKey of methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate?
The InChIKey is VQJZPQKREWMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c1-6(13)5-17-10-4-8(12)9(14)3-7(10)11(15)16-2/h3-4H,1,5H2,2H3.
What are the key properties of methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate?
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate has a molecular weight of 307.09 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate is sourced from PubChem (CID 162364581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).