2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid

C9H8BrF2NO2 — CID 118999569

IUPAC2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid
SMILESCc1cnc(Br)c(C(F)F)c1CC(=O)O
InChIInChI=1S/C9H8BrF2NO2/c1-4-3-13-8(10)7(9(11)12)5(4)2-6(14)15/h3,9H,2H2,1H3,(H,14,15)
InChIKeyZKHHLYPMCKUPCN-UHFFFAOYSA-N
MW280.07 g/mol
LogP2.72
Rot. Bonds3

About 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid

2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid (PubChem CID 118999569) has the molecular formula C9H8BrF2NO2 and a molecular weight of 280.07 g/mol. Its IUPAC name is 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid
PubChem CID118999569
Molecular FormulaC9H8BrF2NO2
Molecular Weight280.07 g/mol
Exact Mass278.97
IUPAC Name2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid
SMILESCc1cnc(Br)c(C(F)F)c1CC(=O)O
InChIInChI=1S/C9H8BrF2NO2/c1-4-3-13-8(10)7(9(11)12)5(4)2-6(14)15/h3,9H,2H2,1H3,(H,14,15)
InChIKeyZKHHLYPMCKUPCN-UHFFFAOYSA-N
XLogP2.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.07
LogP ≤ 52.72
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

methyl 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134673899
2-[4,6-dibromo-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119024098
2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
CID 118994788
2-[6-bromo-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetic acid
CID 119011277
2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 118997990
2-[2-cyano-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 130078441
2-bromo-3-(difluoromethyl)-5-methylpyridine-4-carbonyl chloride
CID 130069525
2-[5-bromo-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetic acid
CID 130069504
2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxamide
CID 119016650
2-[5-bromo-2-(difluoromethyl)-3-methyl-4-pyridinyl]acetic acid
CID 130069517
4-(aminomethyl)-6-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130070162
2-bromo-3-(difluoromethyl)-4-fluoro-5-methylpyridine
CID 119002035

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid (CID 118999569) is 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid is Cc1cnc(Br)c(C(F)F)c1CC(=O)O.
What is the InChIKey of 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid?
The InChIKey is ZKHHLYPMCKUPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO2/c1-4-3-13-8(10)7(9(11)12)5(4)2-6(14)15/h3,9H,2H2,1H3,(H,14,15).
What are the key properties of 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid?
2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid has a molecular weight of 280.07 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetic acid is sourced from PubChem (CID 118999569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).