ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate

C12H15BrFNO3 — CID 103236347

IUPACethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3/c1-2-18-12(17)6-9(16)7-15-11-4-3-8(14)5-10(11)13/h3-5,9,15-16H,2,6-7H2,1H3
InChIKeyWDGADIWCSGNQOR-UHFFFAOYSA-N
MW320.16 g/mol
LogP2.31
Rot. Bonds6

About ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate

ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate (PubChem CID 103236347) has the molecular formula C12H15BrFNO3 and a molecular weight of 320.16 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate
PubChem CID103236347
Molecular FormulaC12H15BrFNO3
Molecular Weight320.16 g/mol
Exact Mass319.02
IUPAC Nameethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO3/c1-2-18-12(17)6-9(16)7-15-11-4-3-8(14)5-10(11)13/h3-5,9,15-16H,2,6-7H2,1H3
InChIKeyWDGADIWCSGNQOR-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate (CID 103236347) is ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate is CCOC(=O)CC(O)CNc1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate?
The InChIKey is WDGADIWCSGNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3/c1-2-18-12(17)6-9(16)7-15-11-4-3-8(14)5-10(11)13/h3-5,9,15-16H,2,6-7H2,1H3.
What are the key properties of ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate?
ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate has a molecular weight of 320.16 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluoroanilino)-3-hydroxybutanoate is sourced from PubChem (CID 103236347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).