4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid

C11H11BrFNO3 — CID 103206421

IUPAC4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H11BrFNO3/c1-6-4-8(13)7(12)5-9(6)14-10(15)2-3-11(16)17/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyCPOFIPFXODZXMA-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.70
Rot. Bonds4

About 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid

4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid (PubChem CID 103206421) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid
PubChem CID103206421
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H11BrFNO3/c1-6-4-8(13)7(12)5-9(6)14-10(15)2-3-11(16)17/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyCPOFIPFXODZXMA-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid (CID 103206421) is 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid is Cc1cc(F)c(Br)cc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid?
The InChIKey is CPOFIPFXODZXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-6-4-8(13)7(12)5-9(6)14-10(15)2-3-11(16)17/h4-5H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid?
4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid has a molecular weight of 304.12 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 103206421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).