ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate

C14H17BrFNO2 — CID 78942093

IUPACethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-8-12(16)5-6-13(11)15/h3,5-6,8H,1,4,7,9-10H2,2H3
InChIKeyCLFBUMCMHOXRJL-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.14
Rot. Bonds7

About ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate

ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate (PubChem CID 78942093) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
PubChem CID78942093
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nameethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H17BrFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-8-12(16)5-6-13(11)15/h3,5-6,8H,1,4,7,9-10H2,2H3
InChIKeyCLFBUMCMHOXRJL-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate 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-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate (CID 78942093) is ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1cc(F)ccc1Br.
What is the InChIKey of ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate?
The InChIKey is CLFBUMCMHOXRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-3-7-17(10-14(18)19-4-2)9-11-8-12(16)5-6-13(11)15/h3,5-6,8H,1,4,7,9-10H2,2H3.
What are the key properties of ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate has a molecular weight of 330.20 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78942093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).