2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde

C8H6ClF2NO2 — CID 118820455

IUPAC2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1cc(C(F)F)c(=O)[nH]c1CCl
InChIInChI=1S/C8H6ClF2NO2/c9-2-6-4(3-13)1-5(7(10)11)8(14)12-6/h1,3,7H,2H2,(H,12,14)
InChIKeyVWLTXGCUYTWGCA-UHFFFAOYSA-N
MW221.59 g/mol
LogP1.86
Rot. Bonds3

About 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde

2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 118820455) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
PubChem CID118820455
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Name2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde
SMILESO=Cc1cc(C(F)F)c(=O)[nH]c1CCl
InChIInChI=1S/C8H6ClF2NO2/c9-2-6-4(3-13)1-5(7(10)11)8(14)12-6/h1,3,7H,2H2,(H,12,14)
InChIKeyVWLTXGCUYTWGCA-UHFFFAOYSA-N
XLogP1.86
TPSA49.93 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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoromethyl)-6-hydroxy-2-(trifluoromethyl)nicotinaldehyde
CID 118800385
2-(Difluoromethyl)-6-hydroxy-5-methylpyridine-3-carboxaldehyde
CID 118803844
2-(Difluoromethyl)-6-hydroxy-5-(trifluoromethyl)pyridine-3-carboxaldehyde
CID 118803864
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxy-5-methylpyridine
CID 118804304
2-(Chloromethyl)-4-(difluoromethyl)-6-hydroxypyridine-3-carboxaldehyde
CID 118804349
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxy-5-(trifluoromethyl)pyridine
CID 118804597
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxypyridine-4-carboxaldehyde
CID 118810208
4-(Difluoromethyl)-6-hydroxy-2-methylnicotinaldehyde
CID 118812647
2-(Difluoromethyl)-3-fluoro-6-hydroxypyridine-4-carboxaldehyde
CID 118814980
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxypyridine-5-carboxaldehyde
CID 118815743
2-(Difluoromethyl)-6-hydroxy-3-methylpyridine-5-carboxaldehyde
CID 118820604
2-(Difluoromethyl)-6-hydroxy-3-methylpyridine-4-carboxaldehyde
CID 118832080

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde (CID 118820455) is 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde is O=Cc1cc(C(F)F)c(=O)[nH]c1CCl.
What is the InChIKey of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is VWLTXGCUYTWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c9-2-6-4(3-13)1-5(7(10)11)8(14)12-6/h1,3,7H,2H2,(H,12,14).
What are the key properties of 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde?
2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 221.59 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118820455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).