1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

C11H8ClF3N2OS — CID 81319405

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1nc(CCl)cs1
InChIInChI=1S/C11H8ClF3N2OS/c12-4-7-6-19-9(16-7)5-17-8(11(13,14)15)2-1-3-10(17)18/h1-3,6H,4-5H2
InChIKeyCGEFWXSQXHBHDT-UHFFFAOYSA-N
MW308.71 g/mol
LogP3.11
Rot. Bonds3

About 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319405) has the molecular formula C11H8ClF3N2OS and a molecular weight of 308.71 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319405
Molecular FormulaC11H8ClF3N2OS
Molecular Weight308.71 g/mol
Exact Mass308.00
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1nc(CCl)cs1
InChIInChI=1S/C11H8ClF3N2OS/c12-4-7-6-19-9(16-7)5-17-8(11(13,14)15)2-1-3-10(17)18/h1-3,6H,4-5H2
InChIKeyCGEFWXSQXHBHDT-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319405) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1Cc1nc(CCl)cs1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is CGEFWXSQXHBHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2OS/c12-4-7-6-19-9(16-7)5-17-8(11(13,14)15)2-1-3-10(17)18/h1-3,6H,4-5H2.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 308.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).