4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid

C14H17BrFNO3 — CID 115663074

IUPAC4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C14H17BrFNO3/c1-3-14(4-2,13(19)20)8-12(18)17-9-5-6-11(16)10(15)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBMHAVOGRJVAJGV-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.81
Rot. Bonds6

About 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid

4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid (PubChem CID 115663074) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
PubChem CID115663074
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C14H17BrFNO3/c1-3-14(4-2,13(19)20)8-12(18)17-9-5-6-11(16)10(15)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyBMHAVOGRJVAJGV-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
CID 79451102
2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
CID 104780141
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537
N-(3-bromo-4-fluorophenyl)-2-(propylamino)acetamide
CID 104778142
4-(3-carbamoyl-4-methylanilino)-2,2-diethyl-4-oxobutanoic acid
CID 119109709
N-(3-bromo-4-fluorophenyl)-3-ethoxypropanamide
CID 115661464
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
N-(3-bromo-4-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 104776270
N-(3-bromo-4-fluorophenyl)-2-(4-hydroxyphenyl)acetamide
CID 113257060
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid (CID 115663074) is 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is BMHAVOGRJVAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-3-14(4-2,13(19)20)8-12(18)17-9-5-6-11(16)10(15)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid?
4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 346.20 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluoroanilino)-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 115663074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).