2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid

C13H9BrFNO3 — CID 107016406

IUPAC2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid
SMILESCc1ccnc(Oc2cccc(F)c2C(=O)O)c1Br
InChIInChI=1S/C13H9BrFNO3/c1-7-5-6-16-12(11(7)14)19-9-4-2-3-8(15)10(9)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyWKNJFWCQFQJYGN-UHFFFAOYSA-N
MW326.12 g/mol
LogP3.78
Rot. Bonds3

About 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid

2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid (PubChem CID 107016406) has the molecular formula C13H9BrFNO3 and a molecular weight of 326.12 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid
PubChem CID107016406
Molecular FormulaC13H9BrFNO3
Molecular Weight326.12 g/mol
Exact Mass324.97
IUPAC Name2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid
SMILESCc1ccnc(Oc2cccc(F)c2C(=O)O)c1Br
InChIInChI=1S/C13H9BrFNO3/c1-7-5-6-16-12(11(7)14)19-9-4-2-3-8(15)10(9)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyWKNJFWCQFQJYGN-UHFFFAOYSA-N
XLogP3.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorophenyl]methanamine
CID 106878446
2-[(3,5-dibromo-2-pyridinyl)oxy]-6-fluorobenzoic acid
CID 107016399
3-bromo-2-(3-chloro-2-fluorophenoxy)-4-methylpyridine
CID 106878109
3-bromo-4-methyl-2-(2-methylphenoxy)pyridine
CID 106877761
2-fluoro-6-pyridin-2-yloxybenzoic acid
CID 104629750
2-(2,5-dimethylphenoxy)-6-fluorobenzoic acid
CID 79511660
3-bromo-2-(2-ethylphenoxy)-4-methylpyridine
CID 106877891
2-(2-carbamoyl-3-fluorophenoxy)pyridine-3-carboxylic acid
CID 43609549
3-bromo-2-(2-iodophenoxy)-4-methylpyridine
CID 106875361
2-fluoro-6-[(2,4,6-trimethylphenyl)methoxy]benzoic acid
CID 107014119
2-(2,4-dibromophenoxy)-6-fluorobenzoic acid
CID 79511667
2-fluoro-6-methylbenzoic acid
CID 13478132

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid (CID 107016406) is 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid is Cc1ccnc(Oc2cccc(F)c2C(=O)O)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid?
The InChIKey is WKNJFWCQFQJYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3/c1-7-5-6-16-12(11(7)14)19-9-4-2-3-8(15)10(9)13(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid?
2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid has a molecular weight of 326.12 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-2-pyridinyl)oxy]-6-fluorobenzoic acid is sourced from PubChem (CID 107016406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).