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

C8H5ClF5NO — CID 130085038

IUPAC2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(C(F)(F)F)c[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H5ClF5NO/c9-1-4-5(7(10)11)6(16)3(2-15-4)8(12,13)14/h2,7H,1H2,(H,15,16)
InChIKeyGSWXXVXMAHALFV-UHFFFAOYSA-N
MW261.58 g/mol
LogP3.07
Rot. Bonds2

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

2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 130085038) has the molecular formula C8H5ClF5NO and a molecular weight of 261.58 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID130085038
Molecular FormulaC8H5ClF5NO
Molecular Weight261.58 g/mol
Exact Mass261.00
IUPAC Name2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(C(F)(F)F)c[nH]c(CCl)c1C(F)F
InChIInChI=1S/C8H5ClF5NO/c9-1-4-5(7(10)11)6(16)3(2-15-4)8(12,13)14/h2,7H,1H2,(H,15,16)
InChIKeyGSWXXVXMAHALFV-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

3-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridine-2-carbaldehyde
CID 130085423
6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 130085050
3-(difluoromethyl)-4-(hydroxymethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 130085385
2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 130079469
3-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-1H-pyridin-2-one
CID 133102926
3-amino-2-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-4-one
CID 130104725
3-(difluoromethyl)-2-oxo-5-(trifluoromethyl)-1H-pyridine-4-carbaldehyde
CID 130085417
5-bromo-2-(bromomethyl)-3-(difluoromethyl)-1H-pyridin-4-one
CID 130110232
2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-1H-pyridin-4-one
CID 130079409
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetate
CID 133101823
2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 118809846
2-(bromomethyl)-3-(difluoromethyl)-5-iodo-1H-pyridin-4-one
CID 130082613

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one (CID 130085038) is 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one is O=c1c(C(F)(F)F)c[nH]c(CCl)c1C(F)F.
What is the InChIKey of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is GSWXXVXMAHALFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO/c9-1-4-5(7(10)11)6(16)3(2-15-4)8(12,13)14/h2,7H,1H2,(H,15,16).
What are the key properties of 2-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-4-one?
2-(chloromethyl)-3-(difluoromethyl)-5-(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)-5-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 130085038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).