N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide

C7H10BrF2NO2 — CID 103516161

IUPACN-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide
SMILESCCC(NC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C7H10BrF2NO2/c1-2-4(5(12)3-8)11-7(13)6(9)10/h4,6H,2-3H2,1H3,(H,11,13)
InChIKeyZMLOFQANHZMPJQ-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.11
Rot. Bonds5

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

N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide (PubChem CID 103516161) has the molecular formula C7H10BrF2NO2 and a molecular weight of 258.06 g/mol. Its IUPAC name is N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide
PubChem CID103516161
Molecular FormulaC7H10BrF2NO2
Molecular Weight258.06 g/mol
Exact Mass256.99
IUPAC NameN-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide
SMILESCCC(NC(=O)C(F)F)C(=O)CBr
InChIInChI=1S/C7H10BrF2NO2/c1-2-4(5(12)3-8)11-7(13)6(9)10/h4,6H,2-3H2,1H3,(H,11,13)
InChIKeyZMLOFQANHZMPJQ-UHFFFAOYSA-N
XLogP1.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 51.11
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-2-oxopentan-3-yl)-2,2-difluoroacetamide?
The IUPAC name of N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide (CID 103516161) is N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide?
The canonical SMILES for N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide is CCC(NC(=O)C(F)F)C(=O)CBr.
What is the InChIKey of N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide?
The InChIKey is ZMLOFQANHZMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF2NO2/c1-2-4(5(12)3-8)11-7(13)6(9)10/h4,6H,2-3H2,1H3,(H,11,13).
What are the key properties of N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide?
N-(1-bromo-2-oxopentan-3-yl)-2,2-difluoroacetamide has a molecular weight of 258.06 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 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-difluoroacetamide is sourced from PubChem (CID 103516161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).