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

C8H5ClF5NO — CID 118855185

IUPAC2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H5ClF5NO/c9-2-3-6(7(10)11)4(16)1-5(15-3)8(12,13)14/h1,7H,2H2,(H,15,16)
InChIKeyYTQJYXMELAPLIK-UHFFFAOYSA-N
MW261.58 g/mol
LogP3.07
Rot. Bonds2

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

2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118855185) has the molecular formula C8H5ClF5NO and a molecular weight of 261.58 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118855185
Molecular FormulaC8H5ClF5NO
Molecular Weight261.58 g/mol
Exact Mass261.00
IUPAC Name2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H5ClF5NO/c9-2-3-6(7(10)11)4(16)1-5(15-3)8(12,13)14/h1,7H,2H2,(H,15,16)
InChIKeyYTQJYXMELAPLIK-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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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one (CID 118855185) is 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc(C(F)(F)F)[nH]c(CCl)c1C(F)F.
What is the InChIKey of 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is YTQJYXMELAPLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO/c9-2-3-6(7(10)11)4(16)1-5(15-3)8(12,13)14/h1,7H,2H2,(H,15,16).
What are the key properties of 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-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 2-(chloromethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118855185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).