6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid

C8H3BrF2N2O2 — CID 130109023

IUPAC6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid
SMILESN#Cc1nc(Br)cc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H3BrF2N2O2/c9-5-1-3(8(14)15)6(7(10)11)4(2-12)13-5/h1,7H,(H,14,15)
InChIKeyXGWKHSRWHLYBIH-UHFFFAOYSA-N
MW277.02 g/mol
LogP2.35
Rot. Bonds2

About 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid

6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid (PubChem CID 130109023) has the molecular formula C8H3BrF2N2O2 and a molecular weight of 277.02 g/mol. Its IUPAC name is 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid
PubChem CID130109023
Molecular FormulaC8H3BrF2N2O2
Molecular Weight277.02 g/mol
Exact Mass275.93
IUPAC Name6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid
SMILESN#Cc1nc(Br)cc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H3BrF2N2O2/c9-5-1-3(8(14)15)6(7(10)11)4(2-12)13-5/h1,7H,(H,14,15)
InChIKeyXGWKHSRWHLYBIH-UHFFFAOYSA-N
XLogP2.35
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 52.35
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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Related Compounds

6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carbonyl chloride
CID 134662971
6-bromo-3-(difluoromethyl)-2-fluoropyridine-4-carboxylic acid
CID 130109726
6-bromo-3-(difluoromethyl)-4-methylpyridine-2-carbonitrile
CID 130108695
5-bromo-6-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130109029
2-cyano-3-(difluoromethyl)-6-methoxypyridine-4-carbonyl chloride
CID 134668839
3,6-dibromo-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130099066
6-bromo-2-cyano-4-(difluoromethyl)pyridine-3-carbonyl chloride
CID 134675207
6-amino-2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 130102115
5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079002
6-bromo-5-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118998250
2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 119004230
4,6-dibromo-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 118845283

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid (CID 130109023) is 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid is N#Cc1nc(Br)cc(C(=O)O)c1C(F)F.
What is the InChIKey of 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is XGWKHSRWHLYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF2N2O2/c9-5-1-3(8(14)15)6(7(10)11)4(2-12)13-5/h1,7H,(H,14,15).
What are the key properties of 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid?
6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 277.02 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 130109023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).