2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid

C8H3BrF2N2O2 — CID 119004230

IUPAC2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(Br)nc1C(F)F
InChIInChI=1S/C8H3BrF2N2O2/c9-6-4(8(14)15)1-3(2-12)5(13-6)7(10)11/h1,7H,(H,14,15)
InChIKeyTZKIBUXTCWDUNX-UHFFFAOYSA-N
MW277.02 g/mol
LogP2.35
Rot. Bonds2

About 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid

2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 119004230) has the molecular formula C8H3BrF2N2O2 and a molecular weight of 277.02 g/mol. Its IUPAC name is 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID119004230
Molecular FormulaC8H3BrF2N2O2
Molecular Weight277.02 g/mol
Exact Mass275.93
IUPAC Name2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(Br)nc1C(F)F
InChIInChI=1S/C8H3BrF2N2O2/c9-6-4(8(14)15)1-3(2-12)5(13-6)7(10)11/h1,7H,(H,14,15)
InChIKeyTZKIBUXTCWDUNX-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

5-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylic acid
CID 130076275
6-bromo-2-(difluoromethyl)-5-iodopyridine-3-carbonitrile
CID 119008379
5-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 133106197
5-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 133107036
5-bromo-6-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130109029
6-bromo-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 119017989
2-bromo-4-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118993248
6-bromo-5-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 118991988
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071371
6-cyano-2-(difluoromethyl)-3-hydroxypyridine-4-carboxylic acid
CID 130076877
2-(difluoromethyl)-5,6-dimethylpyridine-3-carbonitrile
CID 130101068
4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 130109044

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid (CID 119004230) is 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid is N#Cc1cc(C(=O)O)c(Br)nc1C(F)F.
What is the InChIKey of 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is TZKIBUXTCWDUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF2N2O2/c9-6-4(8(14)15)1-3(2-12)5(13-6)7(10)11/h1,7H,(H,14,15).
What are the key properties of 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-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 2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 119004230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).