6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one

C8H5ClF5NO — CID 118804597

IUPAC6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(CCl)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H5ClF5NO/c9-2-5-3(6(10)11)1-4(7(16)15-5)8(12,13)14/h1,6H,2H2,(H,15,16)
InChIKeyBQTFOYPFGNQUQM-UHFFFAOYSA-N
MW261.58 g/mol
LogP3.07
Rot. Bonds2

About 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one

6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 118804597) has the molecular formula C8H5ClF5NO and a molecular weight of 261.58 g/mol. Its IUPAC name is 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID118804597
Molecular FormulaC8H5ClF5NO
Molecular Weight261.58 g/mol
Exact Mass261.00
IUPAC Name6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(CCl)c(C(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H5ClF5NO/c9-2-5-3(6(10)11)1-4(7(16)15-5)8(12,13)14/h1,6H,2H2,(H,15,16)
InChIKeyBQTFOYPFGNQUQM-UHFFFAOYSA-N
XLogP3.07
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.58
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 18723546
6-(1-Chloro-1,2,2,2-tetrafluoroethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 59828248
4-Chloromethyl-2-hydroxy-6-(trifluoromethyl)pyridine
CID 72212916
3-Chloromethyl-6-hydroxy-2-(trifluoromethyl)pyridine
CID 118704210
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxy-5-methylpyridine
CID 118804304
2-(Chloromethyl)-4-(difluoromethyl)-3-fluoro-6-hydroxypyridine
CID 118809859
2-(Chloromethyl)-4-(difluoromethyl)-6-hydroxy-3-methylpyridine
CID 118809973
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxy-4-iodopyridine
CID 118810066
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxypyridine-4-carboxaldehyde
CID 118810208
2-(Chloromethyl)-3-(difluoromethyl)-6-hydroxypyridine-5-carboxaldehyde
CID 118815743
2-(Chloromethyl)-5-(difluoromethyl)-6-hydroxypyridine-3-carboxaldehyde
CID 118820455
2-(Chloromethyl)-3-cyano-5-(difluoromethyl)-6-hydroxypyridine
CID 118821170

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one (CID 118804597) is 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(CCl)c(C(F)F)cc1C(F)(F)F.
What is the InChIKey of 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is BQTFOYPFGNQUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO/c9-2-5-3(6(10)11)1-4(7(16)15-5)8(12,13)14/h1,6H,2H2,(H,15,16).
What are the key properties of 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one?
6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 261.58 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 118804597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).