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

C12H12F3NO3 — CID 11140326

IUPACethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b16-10+
InChIKeyNDBYAWUUNMZQLI-MHWRWJLKSA-N
MW275.23 g/mol
LogP2.89
Rot. Bonds4

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

ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate (PubChem CID 11140326) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
PubChem CID11140326
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b16-10+
InChIKeyNDBYAWUUNMZQLI-MHWRWJLKSA-N
XLogP2.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)iminopropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate (CID 11140326) is ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate is CCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
The InChIKey is NDBYAWUUNMZQLI-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b16-10+.
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate?
ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate has a molecular weight of 275.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate is sourced from PubChem (CID 11140326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).