ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate

C11H9F4NO2 — CID 162539822

IUPACethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate
SMILESCCOC(=O)/C(=N\c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C11H9F4NO2/c1-2-18-10(17)9(11(13,14)15)16-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3/b16-9+
InChIKeyPMSFUEFQYUZTII-CXUHLZMHSA-N
MW263.19 g/mol
LogP3.02
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate

ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate (PubChem CID 162539822) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate
PubChem CID162539822
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate
SMILESCCOC(=O)/C(=N\c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C11H9F4NO2/c1-2-18-10(17)9(11(13,14)15)16-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3/b16-9+
InChIKeyPMSFUEFQYUZTII-CXUHLZMHSA-N
XLogP3.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 53.02
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 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate (CID 162539822) is ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate is CCOC(=O)/C(=N\c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate?
The InChIKey is PMSFUEFQYUZTII-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H9F4NO2/c1-2-18-10(17)9(11(13,14)15)16-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3/b16-9+.
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate?
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)iminopropanoate has a molecular weight of 263.19 g/mol, XLogP of 3.02, 3 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-(4-fluorophenyl)iminopropanoate is sourced from PubChem (CID 162539822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).