N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide

C8H12BrF2NO2 — CID 103516197

IUPACN-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C8H12BrF2NO2/c1-5(2)12(4-6(13)3-9)8(14)7(10)11/h5,7H,3-4H2,1-2H3
InChIKeyOHFDJOXWQMUQKP-UHFFFAOYSA-N
MW272.09 g/mol
LogP1.45
Rot. Bonds5

About N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide

N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide (PubChem CID 103516197) has the molecular formula C8H12BrF2NO2 and a molecular weight of 272.09 g/mol. Its IUPAC name is N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide
PubChem CID103516197
Molecular FormulaC8H12BrF2NO2
Molecular Weight272.09 g/mol
Exact Mass271.00
IUPAC NameN-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide
SMILESCC(C)N(CC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C8H12BrF2NO2/c1-5(2)12(4-6(13)3-9)8(14)7(10)11/h5,7H,3-4H2,1-2H3
InChIKeyOHFDJOXWQMUQKP-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 51.45
H-Bond Donors ≤ 50
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-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide?
The IUPAC name of N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide (CID 103516197) is N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide is CC(C)N(CC(=O)CBr)C(=O)C(F)F.
What is the InChIKey of N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide?
The InChIKey is OHFDJOXWQMUQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2NO2/c1-5(2)12(4-6(13)3-9)8(14)7(10)11/h5,7H,3-4H2,1-2H3.
What are the key properties of N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide?
N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide has a molecular weight of 272.09 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-oxopropyl)-2,2-difluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 103516197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).