ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate

C16H22F3NO3 — CID 169061119

IUPACethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
SMILESCCO/C(C)=N/OCc1ccc(OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO3/c1-5-21-12(4)20-23-10-13-6-7-15(22-9-11(2)3)14(8-13)16(17,18)19/h6-8,11H,5,9-10H2,1-4H3/b20-12+
InChIKeyXYQPBOMVUSSQJY-UDWIEESQSA-N
MW333.35 g/mol
LogP4.63
Rot. Bonds7

About ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate

ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate (PubChem CID 169061119) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
PubChem CID169061119
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nameethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
SMILESCCO/C(C)=N/OCc1ccc(OCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO3/c1-5-21-12(4)20-23-10-13-6-7-15(22-9-11(2)3)14(8-13)16(17,18)19/h6-8,11H,5,9-10H2,1-4H3/b20-12+
InChIKeyXYQPBOMVUSSQJY-UDWIEESQSA-N
XLogP4.63
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
The IUPAC name of ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate (CID 169061119) is ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate.
What is the SMILES notation for ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
The canonical SMILES for ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate is CCO/C(C)=N/OCc1ccc(OCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
The InChIKey is XYQPBOMVUSSQJY-UDWIEESQSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-5-21-12(4)20-23-10-13-6-7-15(22-9-11(2)3)14(8-13)16(17,18)19/h6-8,11H,5,9-10H2,1-4H3/b20-12+.
What are the key properties of ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate has a molecular weight of 333.35 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]methoxy]ethanimidate is sourced from PubChem (CID 169061119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).