4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide

C12H14BrF2NOS — CID 115686786

IUPAC4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
SMILESCCSCC(C)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NOS/c1-3-18-6-7(2)16-12(17)11-9(14)4-8(13)5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,17)
InChIKeyASGKUVYSWWZMPJ-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.60
Rot. Bonds5

About 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide

4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide (PubChem CID 115686786) has the molecular formula C12H14BrF2NOS and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
PubChem CID115686786
Molecular FormulaC12H14BrF2NOS
Molecular Weight338.22 g/mol
Exact Mass336.99
IUPAC Name4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
SMILESCCSCC(C)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NOS/c1-3-18-6-7(2)16-12(17)11-9(14)4-8(13)5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,17)
InChIKeyASGKUVYSWWZMPJ-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1-bromopropan-2-yl)-2,6-difluorobenzamide
CID 114310689
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
4-bromo-N-(5-bromopentan-2-yl)-2,6-difluorobenzamide
CID 113276091
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
3-amino-5-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzamide
CID 107873145
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
2,4-dibromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 103883078
N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 115662245
N-(1-ethylsulfanylpropan-2-yl)-2,3-difluorobenzamide
CID 115662280
3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 106547482
4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
CID 114389970
4-bromo-N-(1-chloropentan-3-yl)-2,6-difluorobenzamide
CID 113496332

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide?
The IUPAC name of 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide (CID 115686786) is 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide.
What is the SMILES notation for 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide?
The canonical SMILES for 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide is CCSCC(C)NC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide?
The InChIKey is ASGKUVYSWWZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NOS/c1-3-18-6-7(2)16-12(17)11-9(14)4-8(13)5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide?
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide has a molecular weight of 338.22 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 115686786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).