4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H16BrF2NO3 — CID 107609224

IUPAC4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1cc(F)c(Br)cc1F)C(=O)O
InChIInChI=1S/C14H16BrF2NO3/c1-7(2)14(3,13(20)21)6-12(19)18-11-5-9(16)8(15)4-10(11)17/h4-5,7H,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyLERHRDUNIMDCNT-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.80
Rot. Bonds5

About 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 107609224) has the molecular formula C14H16BrF2NO3 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID107609224
Molecular FormulaC14H16BrF2NO3
Molecular Weight364.19 g/mol
Exact Mass363.03
IUPAC Name4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1cc(F)c(Br)cc1F)C(=O)O
InChIInChI=1S/C14H16BrF2NO3/c1-7(2)14(3,13(20)21)6-12(19)18-11-5-9(16)8(15)4-10(11)17/h4-5,7H,6H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyLERHRDUNIMDCNT-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic 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

4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
tert-butyl 4-(4-bromo-2,5-difluoroanilino)-4-oxobutanoate
CID 106812324
2-bromo-N-(4-bromo-2,5-difluorophenyl)acetamide
CID 107610790
4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397089
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
(2S)-2-amino-N-(4-bromo-2,5-difluorophenyl)propanamide
CID 107611709
4-amino-N-(4-bromo-2,5-difluorophenyl)butanamide
CID 107611740
2-(4-bromo-2,5-difluoroanilino)-N-pentan-3-ylacetamide
CID 103843112
2-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-4,4-dimethylpentanamide
CID 107611587

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 107609224) is 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)Nc1cc(F)c(Br)cc1F)C(=O)O.
What is the InChIKey of 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is LERHRDUNIMDCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO3/c1-7(2)14(3,13(20)21)6-12(19)18-11-5-9(16)8(15)4-10(11)17/h4-5,7H,6H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 364.19 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 107609224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).