N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide

C15H11F4NO2S — CID 112778206

IUPACN-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
SMILESCSc1cccc(NC(=O)COc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C15H11F4NO2S/c1-23-9-4-2-3-8(5-9)20-12(21)7-22-15-13(18)10(16)6-11(17)14(15)19/h2-6H,7H2,1H3,(H,20,21)
InChIKeyCRAJOIYDJYBWQQ-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.98
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide

N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide (PubChem CID 112778206) has the molecular formula C15H11F4NO2S and a molecular weight of 345.32 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
PubChem CID112778206
Molecular FormulaC15H11F4NO2S
Molecular Weight345.32 g/mol
Exact Mass345.04
IUPAC NameN-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
SMILESCSc1cccc(NC(=O)COc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C15H11F4NO2S/c1-23-9-4-2-3-8(5-9)20-12(21)7-22-15-13(18)10(16)6-11(17)14(15)19/h2-6H,7H2,1H3,(H,20,21)
InChIKeyCRAJOIYDJYBWQQ-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 835998
2-(4-acetamidophenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 9112666
N-(3-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467642
2-(4-acetylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 2709986
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 837829
N-(2,6-diethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 7467725
N-(3-methylsulfanylphenyl)-2-(2-phenylphenoxy)acetamide
CID 7894372
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
N-(2-fluorophenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2558525
N-(3-methylsulfanylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7900288
2-[[1-(2-methoxyethyl)-2-methyl-4-oxo-3-pyridinyl]oxy]-N-(3-methylsulfanylphenyl)acetamide
CID 125431727
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide (CID 112778206) is N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide is CSc1cccc(NC(=O)COc2c(F)c(F)cc(F)c2F)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
The InChIKey is CRAJOIYDJYBWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2S/c1-23-9-4-2-3-8(5-9)20-12(21)7-22-15-13(18)10(16)6-11(17)14(15)19/h2-6H,7H2,1H3,(H,20,21).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide?
N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide has a molecular weight of 345.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide is sourced from PubChem (CID 112778206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).