ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate

C18H16F3NO2 — CID 91455639

IUPACethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
SMILESCCOC(=O)C/C(=N\c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-2-24-17(23)12-16(13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(19,20)21/h3-11H,2,12H2,1H3/b22-16+
InChIKeyYXWGRRXCBMEDCP-CJLVFECKSA-N
MW335.33 g/mol
LogP4.78
Rot. Bonds5

About ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate

ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate (PubChem CID 91455639) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
PubChem CID91455639
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Nameethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate
SMILESCCOC(=O)C/C(=N\c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H16F3NO2/c1-2-24-17(23)12-16(13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(19,20)21/h3-11H,2,12H2,1H3/b22-16+
InChIKeyYXWGRRXCBMEDCP-CJLVFECKSA-N
XLogP4.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate?
The IUPAC name of ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate (CID 91455639) is ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate.
What is the SMILES notation for ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate?
The canonical SMILES for ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate is CCOC(=O)C/C(=N\c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate?
The InChIKey is YXWGRRXCBMEDCP-CJLVFECKSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-2-24-17(23)12-16(13-6-4-3-5-7-13)22-15-10-8-14(9-11-15)18(19,20)21/h3-11H,2,12H2,1H3/b22-16+.
What are the key properties of ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate?
ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate has a molecular weight of 335.33 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-[4-(trifluoromethyl)phenyl]iminopropanoate is sourced from PubChem (CID 91455639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).