N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide

C₈H₁₂F₃NO₃S — CID 63374753

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 63374753) has the molecular formula C₈H₁₂F₃NO₃S and a molecular weight of 259.25 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
• PubChem CID: 63374753
• Molecular Formula: C₈H₁₂F₃NO₃S
• Molecular Weight: 259.25 g/mol
• Exact Mass: 259.05
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
• SMILES: CCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H12F3NO3S/c1-2-12(7(13)8(9,10)11)6-3-4-16(14,15)5-6/h6H,2-5H2,1H3
• InChIKey: NMADSZZUNVVXBR-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.25
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide (CID 63374753) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide is CCN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide?

The InChIKey is NMADSZZUNVVXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-2-12(7(13)8(9,10)11)6-3-4-16(14,15)5-6/h6H,2-5H2,1H3.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide?

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide has a molecular weight of 259.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 63374753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63374753 — identifiers, structure, computed properties (public domain)

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