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

C9H13BrF3NO2 — CID 104701877

IUPACN-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
SMILESCCC(C)(CNC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C9H13BrF3NO2/c1-3-8(2,6(15)4-10)5-14-7(16)9(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyFFKIULRNWGRMFB-UHFFFAOYSA-N
MW304.11 g/mol
LogP2.05
Rot. Bonds5

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

N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide (PubChem CID 104701877) has the molecular formula C9H13BrF3NO2 and a molecular weight of 304.11 g/mol. Its IUPAC name is N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
PubChem CID104701877
Molecular FormulaC9H13BrF3NO2
Molecular Weight304.11 g/mol
Exact Mass303.01
IUPAC NameN-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
SMILESCCC(C)(CNC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C9H13BrF3NO2/c1-3-8(2,6(15)4-10)5-14-7(16)9(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyFFKIULRNWGRMFB-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 52.05
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-ethyl-2,2,2-trifluoroacetamide
CID 581108
benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate
CID 104701872
2-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 114290297
N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701210
2,2,2-trifluoro-N-(2,2,4-trimethylpentyl)acetamide
CID 115190376
2,2-dimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]propanamide
CID 108537712
N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide
CID 104701362
N-[4-ethyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]octyl]-2,2,2-trifluoroacetamide
CID 17285414
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
N,N-diethylethanamine;2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 86184993
N-(2,2-dimethylpropyl)-2,2-dimethylbutanamide
CID 54381373
2,2,2-trifluoro-N-(iodomethyl)acetamide
CID 87708484

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide (CID 104701877) is N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide is CCC(C)(CNC(=O)C(F)(F)F)C(=O)CBr.
What is the InChIKey of N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
The InChIKey is FFKIULRNWGRMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3NO2/c1-3-8(2,6(15)4-10)5-14-7(16)9(11,12)13/h3-5H2,1-2H3,(H,14,16).
What are the key properties of N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide?
N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide has a molecular weight of 304.11 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).