2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid

C8H6BrF2NO2 — CID 118994788

IUPAC2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
SMILESCc1cnc(Br)c(C(=O)O)c1C(F)F
InChIInChI=1S/C8H6BrF2NO2/c1-3-2-12-6(9)5(8(13)14)4(3)7(10)11/h2,7H,1H3,(H,13,14)
InChIKeyTWQDAHWASUCEBM-UHFFFAOYSA-N
MW266.04 g/mol
LogP2.79
Rot. Bonds2

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

2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid (PubChem CID 118994788) has the molecular formula C8H6BrF2NO2 and a molecular weight of 266.04 g/mol. Its IUPAC name is 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
PubChem CID118994788
Molecular FormulaC8H6BrF2NO2
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Name2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
SMILESCc1cnc(Br)c(C(=O)O)c1C(F)F
InChIInChI=1S/C8H6BrF2NO2/c1-3-2-12-6(9)5(8(13)14)4(3)7(10)11/h2,7H,1H3,(H,13,14)
InChIKeyTWQDAHWASUCEBM-UHFFFAOYSA-N
XLogP2.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 52.79
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

2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxamide
CID 119016650
2-bromo-4-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 119010704
2-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid
CID 118999569
2,5-dibromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 119004021
2-bromo-3-(difluoromethyl)-5-methylpyridine-4-carbonyl chloride
CID 130069525
2-amino-3-(difluoromethyl)-5-methylpyridine-4-carboxylic acid
CID 118996389
2-bromo-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119024376
2-bromo-5-fluoro-3-methylpyridine-4-carboxylic acid
CID 167728562
2-bromo-5-(difluoromethyl)-4-methylpyridine-3-carbonyl chloride
CID 130069537
5-(aminomethyl)-2-bromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 130070168
2-bromo-3-(difluoromethyl)-4-fluoro-5-methylpyridine
CID 119002035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid (CID 118994788) is 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid is Cc1cnc(Br)c(C(=O)O)c1C(F)F.
What is the InChIKey of 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid?
The InChIKey is TWQDAHWASUCEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO2/c1-3-2-12-6(9)5(8(13)14)4(3)7(10)11/h2,7H,1H3,(H,13,14).
What are the key properties of 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid?
2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid has a molecular weight of 266.04 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 118994788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).