2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one

C8H5ClF5NO2 — CID 118844015

IUPAC2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1c(OC(F)(F)F)c[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H5ClF5NO2/c9-1-3-5(7(10)11)6(16)4(2-15-3)17-8(12,13)14/h2,7H,1H2,(H,15,16)
InChIKeyYIZAHFXIFLFWTC-UHFFFAOYSA-N
MW277.58 g/mol
LogP2.95
Rot. Bonds3

About 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one

2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118844015) has the molecular formula C8H5ClF5NO2 and a molecular weight of 277.58 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118844015
Molecular FormulaC8H5ClF5NO2
Molecular Weight277.58 g/mol
Exact Mass276.99
IUPAC Name2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1c(OC(F)(F)F)c[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H5ClF5NO2/c9-1-3-5(7(10)11)6(16)4(2-15-3)17-8(12,13)14/h2,7H,1H2,(H,15,16)
InChIKeyYIZAHFXIFLFWTC-UHFFFAOYSA-N
XLogP2.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one (CID 118844015) is 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one is O=c1c(OC(F)(F)F)c[nH]c(CCl)c1C(F)F.
What is the InChIKey of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is YIZAHFXIFLFWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO2/c9-1-3-5(7(10)11)6(16)4(2-15-3)17-8(12,13)14/h2,7H,1H2,(H,15,16).
What are the key properties of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one?
2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 277.58 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118844015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).