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

C13H12ClF3N2OS — CID 81310475

IUPAC1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCc1nc(CCl)cs1
InChIInChI=1S/C13H12ClF3N2OS/c14-7-9-8-21-11(18-9)4-2-6-19-10(13(15,16)17)3-1-5-12(19)20/h1,3,5,8H,2,4,6-7H2
InChIKeyIMBBXKMOAKLQMN-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.70
Rot. Bonds5

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

1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310475) has the molecular formula C13H12ClF3N2OS and a molecular weight of 336.77 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310475
Molecular FormulaC13H12ClF3N2OS
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCCc1nc(CCl)cs1
InChIInChI=1S/C13H12ClF3N2OS/c14-7-9-8-21-11(18-9)4-2-6-19-10(13(15,16)17)3-1-5-12(19)20/h1,3,5,8H,2,4,6-7H2
InChIKeyIMBBXKMOAKLQMN-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.70
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-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310475) is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1CCCc1nc(CCl)cs1.
What is the InChIKey of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is IMBBXKMOAKLQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2OS/c14-7-9-8-21-11(18-9)4-2-6-19-10(13(15,16)17)3-1-5-12(19)20/h1,3,5,8H,2,4,6-7H2.
What are the key properties of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one?
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 336.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).