2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid

C13H9BrFNO3 — CID 113454048

IUPAC2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1OCc1ccc(Br)cn1
InChIInChI=1S/C13H9BrFNO3/c14-8-1-3-10(16-6-8)7-19-12-4-2-9(15)5-11(12)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyBXMBKDYIFYAYPO-UHFFFAOYSA-N
MW326.12 g/mol
LogP3.26
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid

2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid (PubChem CID 113454048) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid
PubChem CID113454048
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1OCc1ccc(Br)cn1
InChIInChI=1S/C13H9BrFNO3/c14-8-1-3-10(16-6-8)7-19-12-4-2-9(15)5-11(12)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyBXMBKDYIFYAYPO-UHFFFAOYSA-N
XLogP3.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104795960
2-[(5-bromo-2-pyridinyl)methoxy]benzamide
CID 104809676
5-bromo-2-(pyridin-2-ylmethoxy)benzoic acid
CID 28981361
2-(5-bromo-2-pyridinyl)-1-(2,5-difluorophenyl)ethanone
CID 104798897
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
2-[(5-bromofuran-2-yl)methoxy]-5-fluorobenzoic acid
CID 113281408
2-[(2-bromo-4-fluorophenoxy)methyl]-5-fluorobenzoic acid
CID 63292656
4-[(5-bromo-2-pyridinyl)methoxy]-3-fluorobenzaldehyde
CID 107689523
5-fluoro-2-(5-hydroxypentoxy)benzoic acid
CID 115297887
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
2-[(2-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 24699873

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid (CID 113454048) is 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1OCc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid?
The InChIKey is BXMBKDYIFYAYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c14-8-1-3-10(16-6-8)7-19-12-4-2-9(15)5-11(12)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid?
2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid has a molecular weight of 326.12 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 113454048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).