ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C13H12Br2F3NO4 — CID 4119037

IUPACethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1ccc(Br)cc1Br)C(F)(F)F
InChIInChI=1S/C13H12Br2F3NO4/c1-2-23-11(21)12(22,13(16,17)18)6-10(20)19-9-4-3-7(14)5-8(9)15/h3-5,22H,2,6H2,1H3,(H,19,20)
InChIKeyGYERGPDEXMTSOH-UHFFFAOYSA-N
MW463.04 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 4119037) has the molecular formula C13H12Br2F3NO4 and a molecular weight of 463.04 g/mol. Its IUPAC name is ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID4119037
Molecular FormulaC13H12Br2F3NO4
Molecular Weight463.04 g/mol
Exact Mass460.91
IUPAC Nameethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1ccc(Br)cc1Br)C(F)(F)F
InChIInChI=1S/C13H12Br2F3NO4/c1-2-23-11(21)12(22,13(16,17)18)6-10(20)19-9-4-3-7(14)5-8(9)15/h3-5,22H,2,6H2,1H3,(H,19,20)
InChIKeyGYERGPDEXMTSOH-UHFFFAOYSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578934
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoropropanamide
CID 24701652
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
6-amino-N-(2,4-dibromophenyl)-4,4-dimethylhexanamide
CID 65290987
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
N-(2,4-dibromophenyl)hexanamide
CID 4251482
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
2-amino-N-(2,4-dibromophenyl)-3-methylpentanamide
CID 43702668
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
2-[2-aminoethyl(methyl)amino]-N-(2,4-dibromophenyl)acetamide
CID 62687733
butyl N-(2,4-dibromophenyl)carbamate
CID 56698243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 4119037) is ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(CC(=O)Nc1ccc(Br)cc1Br)C(F)(F)F.
What is the InChIKey of ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is GYERGPDEXMTSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2F3NO4/c1-2-23-11(21)12(22,13(16,17)18)6-10(20)19-9-4-3-7(14)5-8(9)15/h3-5,22H,2,6H2,1H3,(H,19,20).
What are the key properties of ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 463.04 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dibromoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 4119037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).