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

C8H6ClF2NO2 — CID 118838293

IUPAC6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCl)c(C(F)F)c1
InChIInChI=1S/C8H6ClF2NO2/c9-2-6-5(7(10)11)1-4(3-12-6)8(13)14/h1,3,7H,2H2,(H,13,14)
InChIKeyDGIRDAXEOCULGL-UHFFFAOYSA-N
MW221.59 g/mol
LogP2.46
Rot. Bonds3

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

6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 118838293) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID118838293
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(CCl)c(C(F)F)c1
InChIInChI=1S/C8H6ClF2NO2/c9-2-6-5(7(10)11)1-4(3-12-6)8(13)14/h1,3,7H,2H2,(H,13,14)
InChIKeyDGIRDAXEOCULGL-UHFFFAOYSA-N
XLogP2.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
6-(bromomethyl)-5-(difluoromethyl)pyridine-3-carboxamide
CID 130098307
2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118804299
2-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012331
2-(chloromethyl)-5-(difluoromethyl)-3-hydroxypyridine-4-carbaldehyde
CID 118826812
5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098409
4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130082328
6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012569
6-(chloromethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylic acid
CID 118826934
2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118804269
6-(difluoromethyl)-5-fluoropyridine-3-carboxylic acid
CID 118826261
2-(chloromethyl)-5-(difluoromethyl)-4-methylpyridin-3-ol
CID 118809945

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (CID 118838293) is 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(CCl)c(C(F)F)c1.
What is the InChIKey of 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is DGIRDAXEOCULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c9-2-6-5(7(10)11)1-4(3-12-6)8(13)14/h1,3,7H,2H2,(H,13,14).
What are the key properties of 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 221.59 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 118838293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).