N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide

C9H14BrF2NO2 — CID 103516199

IUPACN-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide
SMILESCC(C)N(CCC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C9H14BrF2NO2/c1-6(2)13(9(15)8(11)12)4-3-7(14)5-10/h6,8H,3-5H2,1-2H3
InChIKeyKHWIYAZQNFLCDY-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.84
Rot. Bonds6

About N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide

N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide (PubChem CID 103516199) has the molecular formula C9H14BrF2NO2 and a molecular weight of 286.12 g/mol. Its IUPAC name is N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide
PubChem CID103516199
Molecular FormulaC9H14BrF2NO2
Molecular Weight286.12 g/mol
Exact Mass285.02
IUPAC NameN-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide
SMILESCC(C)N(CCC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C9H14BrF2NO2/c1-6(2)13(9(15)8(11)12)4-3-7(14)5-10/h6,8H,3-5H2,1-2H3
InChIKeyKHWIYAZQNFLCDY-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.84
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-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide?
The IUPAC name of N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide (CID 103516199) is N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide is CC(C)N(CCC(=O)CBr)C(=O)C(F)F.
What is the InChIKey of N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide?
The InChIKey is KHWIYAZQNFLCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO2/c1-6(2)13(9(15)8(11)12)4-3-7(14)5-10/h6,8H,3-5H2,1-2H3.
What are the key properties of N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide?
N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide has a molecular weight of 286.12 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-propan-2-ylacetamide is sourced from PubChem (CID 103516199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).