N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide

C7H10BrF2NO2 — CID 103516253

IUPACN-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide
SMILESCN(CCC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C7H10BrF2NO2/c1-11(7(13)6(9)10)3-2-5(12)4-8/h6H,2-4H2,1H3
InChIKeyMYJSQAKUCLIRRO-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.06
Rot. Bonds5

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

N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide (PubChem CID 103516253) has the molecular formula C7H10BrF2NO2 and a molecular weight of 258.06 g/mol. Its IUPAC name is N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide.

Molecular Properties

Compound NameN-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide
PubChem CID103516253
Molecular FormulaC7H10BrF2NO2
Molecular Weight258.06 g/mol
Exact Mass256.99
IUPAC NameN-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide
SMILESCN(CCC(=O)CBr)C(=O)C(F)F
InChIInChI=1S/C7H10BrF2NO2/c1-11(7(13)6(9)10)3-2-5(12)4-8/h6H,2-4H2,1H3
InChIKeyMYJSQAKUCLIRRO-UHFFFAOYSA-N
XLogP1.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 51.06
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-methylacetamide?
The IUPAC name of N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide (CID 103516253) is N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide.
What is the SMILES notation for N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide?
The canonical SMILES for N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide is CN(CCC(=O)CBr)C(=O)C(F)F.
What is the InChIKey of N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide?
The InChIKey is MYJSQAKUCLIRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF2NO2/c1-11(7(13)6(9)10)3-2-5(12)4-8/h6H,2-4H2,1H3.
What are the key properties of N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide?
N-(4-bromo-3-oxobutyl)-2,2-difluoro-N-methylacetamide has a molecular weight of 258.06 g/mol, XLogP of 1.06, 5 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-methylacetamide is sourced from PubChem (CID 103516253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).