4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid

C12H12BrF2NO3 — CID 103496506

IUPAC4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO3/c1-5(6(2)12(18)19)11(17)16-10-8(13)3-7(14)4-9(10)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyKGZNPLSATDGUPQ-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.02
Rot. Bonds4

About 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496506) has the molecular formula C12H12BrF2NO3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496506
Molecular FormulaC12H12BrF2NO3
Molecular Weight336.13 g/mol
Exact Mass335.00
IUPAC Name4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO3/c1-5(6(2)12(18)19)11(17)16-10-8(13)3-7(14)4-9(10)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyKGZNPLSATDGUPQ-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-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

2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 55097025
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
2-amino-N-(2-bromo-4,6-difluorophenyl)-3-methoxypropanamide
CID 81081448
2-(2-bromo-4,6-difluoroanilino)-N-phenylpropanamide
CID 43347737
2-(2-bromo-4,6-difluoroanilino)-N-propan-2-ylpropanamide
CID 43347728
3-amino-N-(2-bromo-4,6-difluorophenyl)-2-phenylpropanamide
CID 62877990
(2S)-2-amino-N-(2-bromo-4,6-difluorophenyl)-4-methylsulfanylbutanamide
CID 61149337
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
N-(2-bromo-4,6-difluorophenyl)-2,2,2-trifluoroacetamide
CID 17068588
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480250

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496506) is 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is KGZNPLSATDGUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3/c1-5(6(2)12(18)19)11(17)16-10-8(13)3-7(14)4-9(10)15/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 336.13 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-difluoroanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).