N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide

C6H8BrF2NO2 — CID 103516173

IUPACN-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide
SMILESO=C(CBr)CCNC(=O)C(F)F
InChIInChI=1S/C6H8BrF2NO2/c7-3-4(11)1-2-10-6(12)5(8)9/h5H,1-3H2,(H,10,12)
InChIKeyBMYNQJDVZLODPM-UHFFFAOYSA-N
MW244.03 g/mol
LogP0.72
Rot. Bonds5

About N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide

N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide (PubChem CID 103516173) has the molecular formula C6H8BrF2NO2 and a molecular weight of 244.03 g/mol. Its IUPAC name is N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide
PubChem CID103516173
Molecular FormulaC6H8BrF2NO2
Molecular Weight244.03 g/mol
Exact Mass242.97
IUPAC NameN-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide
SMILESO=C(CBr)CCNC(=O)C(F)F
InChIInChI=1S/C6H8BrF2NO2/c7-3-4(11)1-2-10-6(12)5(8)9/h5H,1-3H2,(H,10,12)
InChIKeyBMYNQJDVZLODPM-UHFFFAOYSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.03
LogP ≤ 50.72
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-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide?
The IUPAC name of N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide (CID 103516173) is N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide?
The canonical SMILES for N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide is O=C(CBr)CCNC(=O)C(F)F.
What is the InChIKey of N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide?
The InChIKey is BMYNQJDVZLODPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrF2NO2/c7-3-4(11)1-2-10-6(12)5(8)9/h5H,1-3H2,(H,10,12).
What are the key properties of N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide?
N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide has a molecular weight of 244.03 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-oxobutyl)-2,2-difluoroacetamide is sourced from PubChem (CID 103516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).