4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid

C12H12BrCl2NO3 — CID 65302251

IUPAC4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1c(Cl)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H12BrCl2NO3/c1-12(2,11(18)19)5-9(17)16-10-7(14)3-6(13)4-8(10)15/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFJRJDNVLGBWTIS-UHFFFAOYSA-N
MW369.04 g/mol
LogP4.20
Rot. Bonds4

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

4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302251) has the molecular formula C12H12BrCl2NO3 and a molecular weight of 369.04 g/mol. Its IUPAC name is 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302251
Molecular FormulaC12H12BrCl2NO3
Molecular Weight369.04 g/mol
Exact Mass366.94
IUPAC Name4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1c(Cl)cc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C12H12BrCl2NO3/c1-12(2,11(18)19)5-9(17)16-10-7(14)3-6(13)4-8(10)15/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFJRJDNVLGBWTIS-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.04
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107609248
N-(4-bromo-2-chloro-6-methylphenyl)-3,3-dimethylbutanamide
CID 58097339
N-(4-bromo-2,6-dichlorophenyl)-3-(tert-butylamino)propanamide
CID 54928480
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
CID 107641460
N-(4-bromo-2,6-dichlorophenyl)acetamide
CID 12622270
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide
CID 28993502
N-(4-bromo-2,6-dichlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287359
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
4-(4-bromo-2,6-dichloroanilino)-2-methylbutan-2-ol
CID 79361423
(3Z)-3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-hydroxyiminopropanamide
CID 43155915

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 65302251) is 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1c(Cl)cc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is FJRJDNVLGBWTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO3/c1-12(2,11(18)19)5-9(17)16-10-7(14)3-6(13)4-8(10)15/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 369.04 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).