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

C7H4BrF2NO2 — CID 118990825

IUPAC2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Br)c1C(F)F
InChIInChI=1S/C7H4BrF2NO2/c8-5-4(6(9)10)3(7(12)13)1-2-11-5/h1-2,6H,(H,12,13)
InChIKeyATKFEIGADGWFHJ-UHFFFAOYSA-N
MW252.01 g/mol
LogP2.48
Rot. Bonds2

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

2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid (PubChem CID 118990825) has the molecular formula C7H4BrF2NO2 and a molecular weight of 252.01 g/mol. Its IUPAC name is 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
PubChem CID118990825
Molecular FormulaC7H4BrF2NO2
Molecular Weight252.01 g/mol
Exact Mass250.94
IUPAC Name2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Br)c1C(F)F
InChIInChI=1S/C7H4BrF2NO2/c8-5-4(6(9)10)3(7(12)13)1-2-11-5/h1-2,6H,(H,12,13)
InChIKeyATKFEIGADGWFHJ-UHFFFAOYSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119015836
4-(aminomethyl)-6-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130070162
6-amino-2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 130102115
2-(bromomethyl)-3-(difluoromethyl)pyridine-4-carboxamide
CID 130098306
2-bromo-3-ethylpyridine-4-carboxylic acid
CID 52911016
2,5-dibromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 119004021
3-(difluoromethyl)-2-fluoropyridine-4-carboxamide
CID 130096554
6-bromo-5-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118998250
6-amino-4-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118994678
3-(aminomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130098061
2-bromo-3-(difluoromethyl)-6-nitropyridine-4-carboxylic acid
CID 119002406
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid (CID 118990825) is 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(Br)c1C(F)F.
What is the InChIKey of 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is ATKFEIGADGWFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO2/c8-5-4(6(9)10)3(7(12)13)1-2-11-5/h1-2,6H,(H,12,13).
What are the key properties of 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid?
2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 252.01 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118990825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).