2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid

C14H11BrFNO3 — CID 123300844

IUPAC2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid
SMILESCc1c(F)nc(Br)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C14H11BrFNO3/c1-8-10(14(18)19)11(12(15)17-13(8)16)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,18,19)
InChIKeySJKYHRHLQXHHNA-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.57
Rot. Bonds4

About 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid

2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid (PubChem CID 123300844) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid
PubChem CID123300844
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid
SMILESCc1c(F)nc(Br)c(OCc2ccccc2)c1C(=O)O
InChIInChI=1S/C14H11BrFNO3/c1-8-10(14(18)19)11(12(15)17-13(8)16)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,18,19)
InChIKeySJKYHRHLQXHHNA-UHFFFAOYSA-N
XLogP3.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid?
The IUPAC name of 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid (CID 123300844) is 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid.
What is the SMILES notation for 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid?
The canonical SMILES for 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid is Cc1c(F)nc(Br)c(OCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid?
The InChIKey is SJKYHRHLQXHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-8-10(14(18)19)11(12(15)17-13(8)16)20-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid?
2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid has a molecular weight of 340.15 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-5-methyl-3-phenylmethoxypyridine-4-carboxylic acid is sourced from PubChem (CID 123300844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).