ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate

C11H13BrFNO2 — CID 62962944

IUPACethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO2/c1-2-16-11(15)10(14)5-7-3-4-8(12)6-9(7)13/h3-4,6,10H,2,5,14H2,1H3
InChIKeyRMZPYEMOZALNFJ-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.02
Rot. Bonds4

About ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate

ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate (PubChem CID 62962944) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate
PubChem CID62962944
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Nameethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFNO2/c1-2-16-11(15)10(14)5-7-3-4-8(12)6-9(7)13/h3-4,6,10H,2,5,14H2,1H3
InChIKeyRMZPYEMOZALNFJ-UHFFFAOYSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate (CID 62962944) is ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate is CCOC(=O)C(N)Cc1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate?
The InChIKey is RMZPYEMOZALNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-2-16-11(15)10(14)5-7-3-4-8(12)6-9(7)13/h3-4,6,10H,2,5,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate?
ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate has a molecular weight of 290.13 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate is sourced from PubChem (CID 62962944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).