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

C11H13BrFNO2 — CID 43365371

IUPACethyl 3-(4-bromo-2-fluoroanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO2/c1-2-16-11(15)5-6-14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyQKSAPPLJIMTINO-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.95
Rot. Bonds5

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

ethyl 3-(4-bromo-2-fluoroanilino)propanoate (PubChem CID 43365371) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-fluoroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-fluoroanilino)propanoate
PubChem CID43365371
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Nameethyl 3-(4-bromo-2-fluoroanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO2/c1-2-16-11(15)5-6-14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyQKSAPPLJIMTINO-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-fluoroanilino)propanoate?
The IUPAC name of ethyl 3-(4-bromo-2-fluoroanilino)propanoate (CID 43365371) is ethyl 3-(4-bromo-2-fluoroanilino)propanoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-fluoroanilino)propanoate?
The canonical SMILES for ethyl 3-(4-bromo-2-fluoroanilino)propanoate is CCOC(=O)CCNc1ccc(Br)cc1F.
What is the InChIKey of ethyl 3-(4-bromo-2-fluoroanilino)propanoate?
The InChIKey is QKSAPPLJIMTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-2-16-11(15)5-6-14-10-4-3-8(12)7-9(10)13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(4-bromo-2-fluoroanilino)propanoate?
ethyl 3-(4-bromo-2-fluoroanilino)propanoate has a molecular weight of 290.13 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-fluoroanilino)propanoate is sourced from PubChem (CID 43365371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).