methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate

C11H11BrFNO3 — CID 108808770

IUPACmethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO3/c1-17-11(16)5-4-10(15)14-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyUPEHHKOLBUDZQF-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate

methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate (PubChem CID 108808770) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
PubChem CID108808770
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO3/c1-17-11(16)5-4-10(15)14-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyUPEHHKOLBUDZQF-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
CID 7353711
N-(4-bromo-2-fluorophenyl)-3-(ethylamino)propanamide
CID 62832838
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 53267572
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
N-(4-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43035639
N-(4-bromo-2-fluorophenyl)-3-[(4-bromophenyl)methyl-methylamino]propanamide
CID 24588996
N-(4-bromo-2-fluorophenyl)-3-(3,4-dimethylphenyl)propanamide
CID 100760984
4-amino-N-(4-bromo-2-fluorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586484
N-(4-bromo-2-fluorophenyl)-3-(3-bromophenoxy)propanamide
CID 134059439

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate (CID 108808770) is methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
The InChIKey is UPEHHKOLBUDZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-17-11(16)5-4-10(15)14-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate has a molecular weight of 304.12 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 108808770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).