ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate

C13H14F3NO2 — CID 24809216

IUPACethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
SMILESCCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-19-12(18)11(13(14,15)16)17-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b17-11+/t9-/m0/s1
InChIKeyFUUTXEXJSPVPIA-IHQNUSJBSA-N
MW273.25 g/mol
LogP3.31
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate

ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate (PubChem CID 24809216) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
PubChem CID24809216
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
SMILESCCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-19-12(18)11(13(14,15)16)17-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b17-11+/t9-/m0/s1
InChIKeyFUUTXEXJSPVPIA-IHQNUSJBSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate 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 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate (CID 24809216) is ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate is CCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
The InChIKey is FUUTXEXJSPVPIA-IHQNUSJBSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-19-12(18)11(13(14,15)16)17-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b17-11+/t9-/m0/s1.
What are the key properties of ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate?
ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate has a molecular weight of 273.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate is sourced from PubChem (CID 24809216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).