4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid

C12H13BrFNO3 — CID 115164539

IUPAC4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO3/c1-7(5-11(16)17)12(18)15(2)10-6-8(13)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyUPKIOAFJBQQHSU-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.66
Rot. Bonds4

About 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid

4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid (PubChem CID 115164539) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid
PubChem CID115164539
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)N(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H13BrFNO3/c1-7(5-11(16)17)12(18)15(2)10-6-8(13)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyUPKIOAFJBQQHSU-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)-N,3-dimethylbutanamide
CID 115187249
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064
N-(5-bromo-2-fluorophenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188821
3-methyl-4-oxo-4-(N,2,4,5-tetramethylanilino)butanoic acid
CID 115164533
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
3-amino-N-(5-bromo-2-fluorophenyl)-N,3-dimethylbutanamide
CID 115154940
N-(5-bromo-2-fluorophenyl)-2-(ethylamino)-N-methylacetamide
CID 115157831
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
3-amino-N-(5-bromo-2-methoxyphenyl)-N,2-dimethylpropanamide
CID 115153548
N-(5-bromo-2-fluorophenyl)-N-methyl-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115182970
2-amino-N-(5-chloro-2-fluorophenyl)-N-methylpropanamide
CID 115152312
1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242863

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid (CID 115164539) is 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)N(C)c1cc(Br)ccc1F.
What is the InChIKey of 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid?
The InChIKey is UPKIOAFJBQQHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-7(5-11(16)17)12(18)15(2)10-6-8(13)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid?
4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).