4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid

C12H13BrFNO3 — CID 65302137

IUPAC4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-12(2,11(17)18)6-10(16)15-9-5-7(13)3-4-8(9)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJYXVZGLUWPTTTA-UHFFFAOYSA-N
MW318.14 g/mol
LogP3.03
Rot. Bonds4

About 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302137) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302137
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-12(2,11(17)18)6-10(16)15-9-5-7(13)3-4-8(9)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJYXVZGLUWPTTTA-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-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
CID 60850786
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300088
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
CID 43555865
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
CID 107641460
4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
CID 118434535
4-amino-N-(5-bromo-2-fluorophenyl)butanamide;hydrochloride
CID 119281028
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
potassium [3-(5-bromo-2-fluoroanilino)-3-oxopropyl]-trifluoroboranuide
CID 118704617

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 65302137) is 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JYXVZGLUWPTTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-12(2,11(17)18)6-10(16)15-9-5-7(13)3-4-8(9)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(5-bromo-2-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-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).