4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid

C12H12BrClFNO3 — CID 107609248

IUPAC4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H12BrClFNO3/c1-12(2,11(18)19)5-9(17)16-10-7(13)3-6(15)4-8(10)14/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZXJSCVVDUHCQHO-UHFFFAOYSA-N
MW352.59 g/mol
LogP3.68
Rot. Bonds4

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

4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107609248) has the molecular formula C12H12BrClFNO3 and a molecular weight of 352.59 g/mol. Its IUPAC name is 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107609248
Molecular FormulaC12H12BrClFNO3
Molecular Weight352.59 g/mol
Exact Mass350.97
IUPAC Name4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H12BrClFNO3/c1-12(2,11(18)19)5-9(17)16-10-7(13)3-6(15)4-8(10)14/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZXJSCVVDUHCQHO-UHFFFAOYSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302251
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
N-(2-bromo-6-chloro-4-fluorophenyl)-4-oxopentanamide
CID 107612048
2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-methylpropanamide
CID 107611878
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
CID 107641460
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
N-(2-bromo-6-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 107612455
N-(2-bromo-6-chloro-4-fluorophenyl)prop-2-ynamide
CID 107612535
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
3-chloro-N-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 83079158

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 107609248) is 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1c(Cl)cc(F)cc1Br)C(=O)O.
What is the InChIKey of 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZXJSCVVDUHCQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO3/c1-12(2,11(18)19)5-9(17)16-10-7(13)3-6(15)4-8(10)14/h3-4H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 352.59 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107609248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).