N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide

C9H14BrF2NO2 — CID 103516279

IUPACN-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide
SMILESCC(C)C(CNC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C9H14BrF2NO2/c1-5(2)6(7(14)3-10)4-13-9(15)8(11)12/h5-6,8H,3-4H2,1-2H3,(H,13,15)
InChIKeySFPAAZNSKSDUKE-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.60
Rot. Bonds6

About N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide

N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide (PubChem CID 103516279) has the molecular formula C9H14BrF2NO2 and a molecular weight of 286.12 g/mol. Its IUPAC name is N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide
PubChem CID103516279
Molecular FormulaC9H14BrF2NO2
Molecular Weight286.12 g/mol
Exact Mass285.02
IUPAC NameN-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide
SMILESCC(C)C(CNC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C9H14BrF2NO2/c1-5(2)6(7(14)3-10)4-13-9(15)8(11)12/h5-6,8H,3-4H2,1-2H3,(H,13,15)
InChIKeySFPAAZNSKSDUKE-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide
CID 103516170
N-(1-bromo-4-methyl-2-oxopentan-3-yl)-2,2-difluoroacetamide
CID 103516177
N-(1-bromo-4-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide
CID 103516187
N-(4-bromo-2-methyl-3-oxobutyl)-2,2-difluoroacetamide
CID 103516260
N-(4-bromo-2-ethyl-3-oxobutyl)-2,2-difluoroacetamide
CID 103516281
N-[2-(2-bromoacetyl)pentyl]-2,2-difluoroacetamide
CID 103516284
N-[2-(2-bromoacetyl)-4-methylpentyl]-2,2-difluoroacetamide
CID 103516341
N-(4-bromo-2,2-dimethyl-3-oxobutyl)-2,2-difluoroacetamide
CID 103516353
N-(4-bromo-2,2-diethyl-3-oxobutyl)-2,2-difluoroacetamide
CID 103516355
N-(6-bromo-2-methyl-5-oxohexan-3-yl)-2,2-difluoroacetamide
CID 103516366
N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2-difluoroacetamide
CID 103516368
N-(5-bromo-3-methyl-4-oxopentan-2-yl)-2,2-difluoroacetamide
CID 103516380

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide?
The IUPAC name of N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide (CID 103516279) is N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide?
The canonical SMILES for N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide is CC(C)C(CNC(=O)C(F)F)C(=O)CBr.
What is the InChIKey of N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide?
The InChIKey is SFPAAZNSKSDUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO2/c1-5(2)6(7(14)3-10)4-13-9(15)8(11)12/h5-6,8H,3-4H2,1-2H3,(H,13,15).
What are the key properties of N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide?
N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide has a molecular weight of 286.12 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-oxo-2-propan-2-ylbutyl)-2,2-difluoroacetamide is sourced from PubChem (CID 103516279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).