4-bromo-3-fluoro-N,N-dimethylbutanamide

C6H11BrFNO — CID 122239593

IUPAC4-bromo-3-fluoro-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CC(F)CBr
InChIInChI=1S/C6H11BrFNO/c1-9(2)6(10)3-5(8)4-7/h5H,3-4H2,1-2H3
InChIKeyORCKWWJRBVLELS-UHFFFAOYSA-N
MW212.06 g/mol
LogP1.20
Rot. Bonds3

About 4-bromo-3-fluoro-N,N-dimethylbutanamide

4-bromo-3-fluoro-N,N-dimethylbutanamide (PubChem CID 122239593) has the molecular formula C6H11BrFNO and a molecular weight of 212.06 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N,N-dimethylbutanamide
PubChem CID122239593
Molecular FormulaC6H11BrFNO
Molecular Weight212.06 g/mol
Exact Mass211.00
IUPAC Name4-bromo-3-fluoro-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CC(F)CBr
InChIInChI=1S/C6H11BrFNO/c1-9(2)6(10)3-5(8)4-7/h5H,3-4H2,1-2H3
InChIKeyORCKWWJRBVLELS-UHFFFAOYSA-N
XLogP1.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.06
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-bromo-3-fluoro-N,N-dimethylbutanamide?
The IUPAC name of 4-bromo-3-fluoro-N,N-dimethylbutanamide (CID 122239593) is 4-bromo-3-fluoro-N,N-dimethylbutanamide.
What is the SMILES notation for 4-bromo-3-fluoro-N,N-dimethylbutanamide?
The canonical SMILES for 4-bromo-3-fluoro-N,N-dimethylbutanamide is CN(C)C(=O)CC(F)CBr.
What is the InChIKey of 4-bromo-3-fluoro-N,N-dimethylbutanamide?
The InChIKey is ORCKWWJRBVLELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrFNO/c1-9(2)6(10)3-5(8)4-7/h5H,3-4H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N,N-dimethylbutanamide?
4-bromo-3-fluoro-N,N-dimethylbutanamide has a molecular weight of 212.06 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N,N-dimethylbutanamide is sourced from PubChem (CID 122239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).