N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide

C8H12BrF2NO2 — CID 103516247

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

About N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide

N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide (PubChem CID 103516247) has the molecular formula C8H12BrF2NO2 and a molecular weight of 272.09 g/mol. Its IUPAC name is N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide
PubChem CID103516247
Molecular FormulaC8H12BrF2NO2
Molecular Weight272.09 g/mol
Exact Mass271.00
IUPAC NameN-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide
SMILESCCC(C(=O)CBr)N(C)C(=O)C(F)F
InChIInChI=1S/C8H12BrF2NO2/c1-3-5(6(13)4-9)12(2)8(14)7(10)11/h5,7H,3-4H2,1-2H3
InChIKeyDMKSUFFPTRAVFF-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-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide?
The IUPAC name of N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide (CID 103516247) is N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide.
What is the SMILES notation for N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide?
The canonical SMILES for N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide is CCC(C(=O)CBr)N(C)C(=O)C(F)F.
What is the InChIKey of N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide?
The InChIKey is DMKSUFFPTRAVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2NO2/c1-3-5(6(13)4-9)12(2)8(14)7(10)11/h5,7H,3-4H2,1-2H3.
What are the key properties of N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide?
N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide 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-(1-bromo-2-oxopentan-3-yl)-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 103516247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).