N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide

C12H11F4NO4S — CID 11947642

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
SMILESO=C(COc1c(F)c(F)cc(F)c1F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H11F4NO4S/c13-7-3-8(14)11(16)12(10(7)15)21-4-9(18)17-6-1-2-22(19,20)5-6/h3,6H,1-2,4-5H2,(H,17,18)
InChIKeyJDZAGGBFHZUZMC-UHFFFAOYSA-N
MW341.28 g/mol
LogP0.93
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide

N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide (PubChem CID 11947642) has the molecular formula C12H11F4NO4S and a molecular weight of 341.28 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
PubChem CID11947642
Molecular FormulaC12H11F4NO4S
Molecular Weight341.28 g/mol
Exact Mass341.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
SMILESO=C(COc1c(F)c(F)cc(F)c1F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H11F4NO4S/c13-7-3-8(14)11(16)12(10(7)15)21-4-9(18)17-6-1-2-22(19,20)5-6/h3,6H,1-2,4-5H2,(H,17,18)
InChIKeyJDZAGGBFHZUZMC-UHFFFAOYSA-N
XLogP0.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethoxy-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 29357148
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 78544557
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3939341
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide (CID 11947642) is N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide is O=C(COc1c(F)c(F)cc(F)c1F)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
The InChIKey is JDZAGGBFHZUZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO4S/c13-7-3-8(14)11(16)12(10(7)15)21-4-9(18)17-6-1-2-22(19,20)5-6/h3,6H,1-2,4-5H2,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide has a molecular weight of 341.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide is sourced from PubChem (CID 11947642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).