ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate

C12H14F3NO2 — CID 3927936

IUPACethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3
InChIKeyLWNDERJMKXNISZ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.66
Rot. Bonds4

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

ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 3927936) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID3927936
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3
InChIKeyLWNDERJMKXNISZ-UHFFFAOYSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-amino-3-[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 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate (CID 3927936) is ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LWNDERJMKXNISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,2,7,16H2,1H3.
What are the key properties of ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate?
ethyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 261.24 g/mol, XLogP of 2.66, 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-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 3927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).