N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C14H12ClF5N2O3S — CID 59669386

About N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 59669386) has the molecular formula C14H12ClF5N2O3S and a molecular weight of 418.77 g/mol. Its IUPAC name is N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 59669386
• Molecular Formula: C14H12ClF5N2O3S
• Molecular Weight: 418.77 g/mol
• Exact Mass: 418.02
• IUPAC Name: N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CC1(C)CC(S(=O)(=NC(=O)C(F)(F)F)C(Cl)c2c(F)cccc2F)=NO1
• InChI: InChI=1S/C14H12ClF5N2O3S/c1-13(2)6-9(21-25-13)26(24,22-12(23)14(18,19)20)11(15)10-7(16)4-3-5-8(10)17/h3-5,11H,6H2,1-2H3
• InChIKey: MEAKABDJOGEZQP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 68.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.77
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 59669386) is N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CC1(C)CC(S(=O)(=NC(=O)C(F)(F)F)C(Cl)c2c(F)cccc2F)=NO1.

What is the InChIKey of N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is MEAKABDJOGEZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF5N2O3S/c1-13(2)6-9(21-25-13)26(24,22-12(23)14(18,19)20)11(15)10-7(16)4-3-5-8(10)17/h3-5,11H,6H2,1-2H3.

What are the key properties of N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 418.77 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59669386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).