N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide

C8H11BrF3NO4S — CID 104700639

IUPACN-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)CCC(NC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C8H11BrF3NO4S/c1-18(16,17)3-2-5(6(14)4-9)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)
InChIKeyVGTFOQLBTYBEOW-UHFFFAOYSA-N
MW354.14 g/mol
LogP0.43
Rot. Bonds6

About N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide

N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 104700639) has the molecular formula C8H11BrF3NO4S and a molecular weight of 354.14 g/mol. Its IUPAC name is N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
PubChem CID104700639
Molecular FormulaC8H11BrF3NO4S
Molecular Weight354.14 g/mol
Exact Mass352.95
IUPAC NameN-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)CCC(NC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C8H11BrF3NO4S/c1-18(16,17)3-2-5(6(14)4-9)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)
InChIKeyVGTFOQLBTYBEOW-UHFFFAOYSA-N
XLogP0.43
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide
CID 104700629
N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701210
N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide
CID 104701362
4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61169812
2-(2-methylpropanoylamino)-4-methylsulfonyl-N-propan-2-ylbutanamide
CID 23252359
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide (CID 104700639) is N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide is CS(=O)(=O)CCC(NC(=O)C(F)(F)F)C(=O)CBr.
What is the InChIKey of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is VGTFOQLBTYBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3NO4S/c1-18(16,17)3-2-5(6(14)4-9)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15).
What are the key properties of N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 354.14 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104700639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).