2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one

C8H4ClF6NO2 — CID 118849661

IUPAC2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C8H4ClF6NO2/c9-2-3-6(18-8(13,14)15)4(17)1-5(16-3)7(10,11)12/h1H,2H2,(H,16,17)
InChIKeyNVVXKNMGWPFYCK-UHFFFAOYSA-N
MW295.57 g/mol
LogP3.03
Rot. Bonds2

About 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one

2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118849661) has the molecular formula C8H4ClF6NO2 and a molecular weight of 295.57 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118849661
Molecular FormulaC8H4ClF6NO2
Molecular Weight295.57 g/mol
Exact Mass294.98
IUPAC Name2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(CCl)c1OC(F)(F)F
InChIInChI=1S/C8H4ClF6NO2/c9-2-3-6(18-8(13,14)15)4(17)1-5(16-3)7(10,11)12/h1H,2H2,(H,16,17)
InChIKeyNVVXKNMGWPFYCK-UHFFFAOYSA-N
XLogP3.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.57
LogP ≤ 53.03
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

2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118832470
2-methoxy-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 134659569
2-(difluoromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 134660918
6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 130112451
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134679042
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbaldehyde
CID 130112501
3-iodo-2-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118844262
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 118826861
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
6-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 134666875
3-(hydroxymethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118833449
6-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134677760

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one (CID 118849661) is 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc(C(F)(F)F)[nH]c(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is NVVXKNMGWPFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF6NO2/c9-2-3-6(18-8(13,14)15)4(17)1-5(16-3)7(10,11)12/h1H,2H2,(H,16,17).
What are the key properties of 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one?
2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 295.57 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118849661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).