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

C12H13BrFNO3 — CID 33142715

IUPACethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO3/c1-2-18-12(17)6-5-11(16)15-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyQPTGTQNHARJQED-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate (PubChem CID 33142715) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
PubChem CID33142715
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Nameethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFNO3/c1-2-18-12(17)6-5-11(16)15-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyQPTGTQNHARJQED-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
N-(4-bromo-2-fluorophenyl)-3-(ethylamino)propanamide
CID 62832838
N-(4-bromo-2-fluorophenyl)-3-(4-ethoxyphenyl)propanamide
CID 53267566
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
CID 4989631
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
N-(4-bromo-2-fluorophenyl)-3-(3,4-dimethylphenyl)propanamide
CID 100760984
N-(4-bromo-2-fluorophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807316
ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
CID 4261484
N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate (CID 33142715) is ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
The InChIKey is QPTGTQNHARJQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-2-18-12(17)6-5-11(16)15-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate?
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate has a molecular weight of 318.14 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 33142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).