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

C12H13BrFNO3 — CID 103740790

IUPAC4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1c(F)cccc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-12(2,11(17)18)6-9(16)15-10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCWOFJSQPUNJLIB-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.03
Rot. Bonds4

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

4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 103740790) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID103740790
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1c(F)cccc1Br)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-12(2,11(17)18)6-9(16)15-10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCWOFJSQPUNJLIB-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-(2-bromo-6-fluorophenyl)-3-methylbutanamide
CID 107599929
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
CID 107641460
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
N-(2-bromo-6-fluorophenyl)-2-ethoxyacetamide
CID 71859325
3-amino-N-(2,6-difluorophenyl)-3-methylbutanamide
CID 64684364
4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107609248
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
3-(2-bromo-6-fluorophenyl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 84598697
2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid
CID 107601936
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 103740790) is 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1c(F)cccc1Br)C(=O)O.
What is the InChIKey of 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is CWOFJSQPUNJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-12(2,11(17)18)6-9(16)15-10-7(13)4-3-5-8(10)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 318.14 g/mol, XLogP of 3.03, 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-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103740790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).