methyl 4-bromo-3-fluoro-2-methoxybenzoate

C9H8BrFO3 — CID 98041700

IUPACmethyl 4-bromo-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1ccc(Br)c(F)c1OC
InChIInChI=1S/C9H8BrFO3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4H,1-2H3
InChIKeyFYPUAXRUPIAFCZ-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.38
Rot. Bonds2

About methyl 4-bromo-3-fluoro-2-methoxybenzoate

methyl 4-bromo-3-fluoro-2-methoxybenzoate (PubChem CID 98041700) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is methyl 4-bromo-3-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-fluoro-2-methoxybenzoate
PubChem CID98041700
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Namemethyl 4-bromo-3-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1ccc(Br)c(F)c1OC
InChIInChI=1S/C9H8BrFO3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4H,1-2H3
InChIKeyFYPUAXRUPIAFCZ-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 4-bromo-3-fluoro-2-methoxybenzoate (CID 98041700) is methyl 4-bromo-3-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 4-bromo-3-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 4-bromo-3-fluoro-2-methoxybenzoate is COC(=O)c1ccc(Br)c(F)c1OC.
What is the InChIKey of methyl 4-bromo-3-fluoro-2-methoxybenzoate?
The InChIKey is FYPUAXRUPIAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4H,1-2H3.
What are the key properties of methyl 4-bromo-3-fluoro-2-methoxybenzoate?
methyl 4-bromo-3-fluoro-2-methoxybenzoate has a molecular weight of 263.06 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-fluoro-2-methoxybenzoate is sourced from PubChem (CID 98041700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).