6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid

C8H5Cl2F2NO2 — CID 119012569

IUPAC6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(Cl)nc1CCl
InChIInChI=1S/C8H5Cl2F2NO2/c9-2-5-3(8(14)15)1-4(7(11)12)6(10)13-5/h1,7H,2H2,(H,14,15)
InChIKeyJTKZRYHNSBIMPA-UHFFFAOYSA-N
MW256.04 g/mol
LogP3.11
Rot. Bonds3

About 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid

6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 119012569) has the molecular formula C8H5Cl2F2NO2 and a molecular weight of 256.04 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID119012569
Molecular FormulaC8H5Cl2F2NO2
Molecular Weight256.04 g/mol
Exact Mass254.97
IUPAC Name6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(Cl)nc1CCl
InChIInChI=1S/C8H5Cl2F2NO2/c9-2-5-3(8(14)15)1-4(7(11)12)6(10)13-5/h1,7H,2H2,(H,14,15)
InChIKeyJTKZRYHNSBIMPA-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.04
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134674225
2-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012331
2-chloro-6-(chloromethyl)-3-(difluoromethyl)-5-nitropyridine
CID 119007926
2-chloro-5-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118996818
2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118804299
6-(chloromethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylic acid
CID 118826934
2-chloro-6-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine
CID 119019350
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
6-chloro-5-(difluoromethyl)-2-(hydroxymethyl)pyridin-3-ol
CID 119001935
2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118855153
6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118838293
2-(bromomethyl)-5-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075309

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (CID 119012569) is 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)F)c(Cl)nc1CCl.
What is the InChIKey of 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is JTKZRYHNSBIMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F2NO2/c9-2-5-3(8(14)15)1-4(7(11)12)6(10)13-5/h1,7H,2H2,(H,14,15).
What are the key properties of 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 256.04 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 119012569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).