5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid

C8H5Br2F2NO2 — CID 130070367

IUPAC5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1c(Br)cnc(C(F)F)c1CBr
InChIInChI=1S/C8H5Br2F2NO2/c9-1-3-5(8(14)15)4(10)2-13-6(3)7(11)12/h2,7H,1H2,(H,14,15)
InChIKeySJXPNQAALDHNEQ-UHFFFAOYSA-N
MW344.94 g/mol
LogP3.37
Rot. Bonds3

About 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid

5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid (PubChem CID 130070367) has the molecular formula C8H5Br2F2NO2 and a molecular weight of 344.94 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
PubChem CID130070367
Molecular FormulaC8H5Br2F2NO2
Molecular Weight344.94 g/mol
Exact Mass342.87
IUPAC Name5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1c(Br)cnc(C(F)F)c1CBr
InChIInChI=1S/C8H5Br2F2NO2/c9-1-3-5(8(14)15)4(10)2-13-6(3)7(11)12/h2,7H,1H2,(H,14,15)
InChIKeySJXPNQAALDHNEQ-UHFFFAOYSA-N
XLogP3.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid (CID 130070367) is 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1c(Br)cnc(C(F)F)c1CBr.
What is the InChIKey of 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is SJXPNQAALDHNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F2NO2/c9-1-3-5(8(14)15)4(10)2-13-6(3)7(11)12/h2,7H,1H2,(H,14,15).
What are the key properties of 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid?
5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 344.94 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 130070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).