ethyl 3-amino-3-(2,4-difluorophenyl)propanoate

C11H13F2NO2 — CID 3635619

IUPACethyl 3-amino-3-(2,4-difluorophenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3
InChIKeyVNSICQFDYLZXLG-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.92
Rot. Bonds4

About ethyl 3-amino-3-(2,4-difluorophenyl)propanoate

ethyl 3-amino-3-(2,4-difluorophenyl)propanoate (PubChem CID 3635619) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl 3-amino-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-(2,4-difluorophenyl)propanoate
PubChem CID3635619
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Nameethyl 3-amino-3-(2,4-difluorophenyl)propanoate
SMILESCCOC(=O)CC(N)c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3
InChIKeyVNSICQFDYLZXLG-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(2,4-difluorophenyl)propanoate?
The IUPAC name of ethyl 3-amino-3-(2,4-difluorophenyl)propanoate (CID 3635619) is ethyl 3-amino-3-(2,4-difluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-amino-3-(2,4-difluorophenyl)propanoate?
The canonical SMILES for ethyl 3-amino-3-(2,4-difluorophenyl)propanoate is CCOC(=O)CC(N)c1ccc(F)cc1F.
What is the InChIKey of ethyl 3-amino-3-(2,4-difluorophenyl)propanoate?
The InChIKey is VNSICQFDYLZXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3.
What are the key properties of ethyl 3-amino-3-(2,4-difluorophenyl)propanoate?
ethyl 3-amino-3-(2,4-difluorophenyl)propanoate has a molecular weight of 229.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 3635619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).