N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide

C12H15BrFNO2S — CID 113244444

IUPACN-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(O)C(C)SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2S/c1-7(16)8(2)18-6-12(17)15-11-4-3-9(13)5-10(11)14/h3-5,7-8,16H,6H2,1-2H3,(H,15,17)
InChIKeyWVFILFUPRFPUFZ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.03
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide (PubChem CID 113244444) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
PubChem CID113244444
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(O)C(C)SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO2S/c1-7(16)8(2)18-6-12(17)15-11-4-3-9(13)5-10(11)14/h3-5,7-8,16H,6H2,1-2H3,(H,15,17)
InChIKeyWVFILFUPRFPUFZ-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 66138250
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 66230883
N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
N-(4-bromo-2-fluorophenyl)-3-[3-hydroxybutyl(methyl)amino]propanamide
CID 111488616
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide (CID 113244444) is N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide is CC(O)C(C)SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
The InChIKey is WVFILFUPRFPUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-7(16)8(2)18-6-12(17)15-11-4-3-9(13)5-10(11)14/h3-5,7-8,16H,6H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide has a molecular weight of 336.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 113244444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).