N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide

C8H11BrF3NO2 — CID 74788514

IUPACN-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)(CC(=O)CBr)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11BrF3NO2/c1-7(2,3-5(14)4-9)13-6(15)8(10,11)12/h3-4H2,1-2H3,(H,13,15)
InChIKeyRYBMYRMAWMVMEA-UHFFFAOYSA-N
MW290.08 g/mol
LogP1.80
Rot. Bonds4

About N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide

N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 74788514) has the molecular formula C8H11BrF3NO2 and a molecular weight of 290.08 g/mol. Its IUPAC name is N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide
PubChem CID74788514
Molecular FormulaC8H11BrF3NO2
Molecular Weight290.08 g/mol
Exact Mass288.99
IUPAC NameN-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide
SMILESCC(C)(CC(=O)CBr)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11BrF3NO2/c1-7(2,3-5(14)4-9)13-6(15)8(10,11)12/h3-4H2,1-2H3,(H,13,15)
InChIKeyRYBMYRMAWMVMEA-UHFFFAOYSA-N
XLogP1.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide (CID 74788514) is N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide is CC(C)(CC(=O)CBr)NC(=O)C(F)(F)F.
What is the InChIKey of N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is RYBMYRMAWMVMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3NO2/c1-7(2,3-5(14)4-9)13-6(15)8(10,11)12/h3-4H2,1-2H3,(H,13,15).
What are the key properties of N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide?
N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 290.08 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methyl-4-oxopentan-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 74788514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).