3-bromo-6-fluoro-2-methoxybenzoic acid

C8H6BrFO3 — CID 71270719

IUPAC3-bromo-6-fluoro-2-methoxybenzoic acid
SMILESCOc1c(Br)ccc(F)c1C(=O)O
InChIInChI=1S/C8H6BrFO3/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyWRSPJCQSBRAYCE-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.30
Rot. Bonds2

About 3-bromo-6-fluoro-2-methoxybenzoic acid

3-bromo-6-fluoro-2-methoxybenzoic acid (PubChem CID 71270719) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 3-bromo-6-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-6-fluoro-2-methoxybenzoic acid
PubChem CID71270719
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name3-bromo-6-fluoro-2-methoxybenzoic acid
SMILESCOc1c(Br)ccc(F)c1C(=O)O
InChIInChI=1S/C8H6BrFO3/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyWRSPJCQSBRAYCE-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-2-methoxybenzoic acid?
The IUPAC name of 3-bromo-6-fluoro-2-methoxybenzoic acid (CID 71270719) is 3-bromo-6-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-6-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 3-bromo-6-fluoro-2-methoxybenzoic acid is COc1c(Br)ccc(F)c1C(=O)O.
What is the InChIKey of 3-bromo-6-fluoro-2-methoxybenzoic acid?
The InChIKey is WRSPJCQSBRAYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c1-13-7-4(9)2-3-5(10)6(7)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 3-bromo-6-fluoro-2-methoxybenzoic acid?
3-bromo-6-fluoro-2-methoxybenzoic acid has a molecular weight of 249.03 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 71270719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).