ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

C12H13F4NO2 — CID 79019964

IUPACethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)10(17)6-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,10H,2,6,17H2,1H3
InChIKeyQKJCQTRHNIDQRG-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.28
Rot. Bonds4

About ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 79019964) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID79019964
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Nameethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-2-19-11(18)10(17)6-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,10H,2,6,17H2,1H3
InChIKeyQKJCQTRHNIDQRG-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]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-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (CID 79019964) is ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(N)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QKJCQTRHNIDQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-2-19-11(18)10(17)6-7-3-4-9(13)8(5-7)12(14,15)16/h3-5,10H,2,6,17H2,1H3.
What are the key properties of ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 279.23 g/mol, XLogP of 2.28, 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-fluoro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 79019964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).