2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide

C13H16BrF2NO2S — CID 107482645

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C13H16BrF2NO2S/c1-9-6-10(14)2-3-11(9)20-8-13(19)17(4-5-18)7-12(15)16/h2-3,6,12,18H,4-5,7-8H2,1H3
InChIKeyAWHYQOAIGNHABK-UHFFFAOYSA-N
MW368.24 g/mol
LogP2.94
Rot. Bonds7

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide (PubChem CID 107482645) has the molecular formula C13H16BrF2NO2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
PubChem CID107482645
Molecular FormulaC13H16BrF2NO2S
Molecular Weight368.24 g/mol
Exact Mass367.01
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C13H16BrF2NO2S/c1-9-6-10(14)2-3-11(9)20-8-13(19)17(4-5-18)7-12(15)16/h2-3,6,12,18H,4-5,7-8H2,1H3
InChIKeyAWHYQOAIGNHABK-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide (CID 107482645) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide is Cc1cc(Br)ccc1SCC(=O)N(CCO)CC(F)F.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The InChIKey is AWHYQOAIGNHABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2S/c1-9-6-10(14)2-3-11(9)20-8-13(19)17(4-5-18)7-12(15)16/h2-3,6,12,18H,4-5,7-8H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 368.24 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 107482645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).