N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide

C7H9BrF3NO2 — CID 104701210

IUPACN-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C7H9BrF3NO2/c1-4(5(13)2-8)3-12-6(14)7(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyQUBXVTJAUDYSSQ-UHFFFAOYSA-N
MW276.05 g/mol
LogP1.26
Rot. Bonds4

About N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide

N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide (PubChem CID 104701210) has the molecular formula C7H9BrF3NO2 and a molecular weight of 276.05 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
PubChem CID104701210
Molecular FormulaC7H9BrF3NO2
Molecular Weight276.05 g/mol
Exact Mass274.98
IUPAC NameN-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C7H9BrF3NO2/c1-4(5(13)2-8)3-12-6(14)7(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyQUBXVTJAUDYSSQ-UHFFFAOYSA-N
XLogP1.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide
CID 104701362
2,2,2-trifluoro-N-[(2S)-3-hydroxy-2-methylpropyl]acetamide
CID 130006525
2,2,2-trifluoro-N-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 7038847
2,2,2-trifluoro-N-(4-hydroxy-2-methylpentyl)acetamide
CID 130901653
1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride
CID 84707964
N-(2-aminooxy-3-methylbutyl)-2,2,2-trifluoroacetamide
CID 130913971
N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701877
2,2-dimethyl-N-[(2S)-2,4,4-trimethyl-3-oxopentyl]propanamide
CID 166979510
2,2,2-trifluoro-N-(2,2,4-trimethylpentyl)acetamide
CID 115190376
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
CID 104700639
N-ethyl-2,2,2-trifluoroacetamide
CID 581108

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide (CID 104701210) is N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide is CC(CNC(=O)C(F)(F)F)C(=O)CBr.
What is the InChIKey of N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
The InChIKey is QUBXVTJAUDYSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3NO2/c1-4(5(13)2-8)3-12-6(14)7(9,10)11/h4H,2-3H2,1H3,(H,12,14).
What are the key properties of N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide has a molecular weight of 276.05 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).