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

C8H5ClF5NO — CID 130085050

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

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

6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 130085050) has the molecular formula C8H5ClF5NO and a molecular weight of 261.58 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID130085050
Molecular FormulaC8H5ClF5NO
Molecular Weight261.58 g/mol
Exact Mass261.00
IUPAC Name6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(CCl)c(C(F)(F)F)cc1C(F)F
InChIInChI=1S/C8H5ClF5NO/c9-2-5-4(8(12,13)14)1-3(6(10)11)7(16)15-5/h1,6H,2H2,(H,15,16)
InChIKeyPZGQWHPQGJEKQZ-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 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one (CID 130085050) is 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(CCl)c(C(F)(F)F)cc1C(F)F.
What is the InChIKey of 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is PZGQWHPQGJEKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO/c9-2-5-4(8(12,13)14)1-3(6(10)11)7(16)15-5/h1,6H,2H2,(H,15,16).
What are the key properties of 6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one?
6-(chloromethyl)-3-(difluoromethyl)-5-(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)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 130085050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).