[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

C17H20F3NO2 — CID 135079009

IUPAC[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCCC/C=C/C=C/CO/C(=N\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO2/c1-3-4-5-6-7-8-13-23-16(17(18,19)20)21-14-9-11-15(22-2)12-10-14/h5-12H,3-4,13H2,1-2H3/b6-5+,8-7+,21-16-
InChIKeyAOPAKMADPBLRTG-ZSCJGYDNSA-N
MW327.35 g/mol
LogP5.22
Rot. Bonds7

About [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (PubChem CID 135079009) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.

Molecular Properties

Compound Name[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
PubChem CID135079009
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCCC/C=C/C=C/CO/C(=N\c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H20F3NO2/c1-3-4-5-6-7-8-13-23-16(17(18,19)20)21-14-9-11-15(22-2)12-10-14/h5-12H,3-4,13H2,1-2H3/b6-5+,8-7+,21-16-
InChIKeyAOPAKMADPBLRTG-ZSCJGYDNSA-N
XLogP5.22
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The IUPAC name of [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (CID 135079009) is [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.
What is the SMILES notation for [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The canonical SMILES for [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is CCC/C=C/C=C/CO/C(=N\c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The InChIKey is AOPAKMADPBLRTG-ZSCJGYDNSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-3-4-5-6-7-8-13-23-16(17(18,19)20)21-14-9-11-15(22-2)12-10-14/h5-12H,3-4,13H2,1-2H3/b6-5+,8-7+,21-16-.
What are the key properties of [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate has a molecular weight of 327.35 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is sourced from PubChem (CID 135079009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).