N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide

C9H14BrF2NO2 — CID 103516170

IUPACN-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide
SMILESCC(C)CC(NC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C9H14BrF2NO2/c1-5(2)3-6(7(14)4-10)13-9(15)8(11)12/h5-6,8H,3-4H2,1-2H3,(H,13,15)
InChIKeyPBEKAAIUVQLGDQ-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.75
Rot. Bonds6

About N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide

N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide (PubChem CID 103516170) has the molecular formula C9H14BrF2NO2 and a molecular weight of 286.12 g/mol. Its IUPAC name is N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide
PubChem CID103516170
Molecular FormulaC9H14BrF2NO2
Molecular Weight286.12 g/mol
Exact Mass285.02
IUPAC NameN-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide
SMILESCC(C)CC(NC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C9H14BrF2NO2/c1-5(2)3-6(7(14)4-10)13-9(15)8(11)12/h5-6,8H,3-4H2,1-2H3,(H,13,15)
InChIKeyPBEKAAIUVQLGDQ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide?
The IUPAC name of N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide (CID 103516170) is N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide?
The canonical SMILES for N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide is CC(C)CC(NC(=O)C(F)F)C(=O)CBr.
What is the InChIKey of N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide?
The InChIKey is PBEKAAIUVQLGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO2/c1-5(2)3-6(7(14)4-10)13-9(15)8(11)12/h5-6,8H,3-4H2,1-2H3,(H,13,15).
What are the key properties of N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide?
N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide has a molecular weight of 286.12 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-5-methyl-2-oxohexan-3-yl)-2,2-difluoroacetamide is sourced from PubChem (CID 103516170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).