[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

C18H16F3NO2 — CID 11461799

IUPAC[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCOc1ccc(/N=C(\OC/C=C/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2/c1-23-16-11-9-15(10-12-16)22-17(18(19,20)21)24-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+,22-17-
InChIKeyOGWRJYQQQYIAQP-ISUZJSSUSA-N
MW335.33 g/mol
LogP5.02
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (PubChem CID 11461799) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
PubChem CID11461799
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCOc1ccc(/N=C(\OC/C=C/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2/c1-23-16-11-9-15(10-12-16)22-17(18(19,20)21)24-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+,22-17-
InChIKeyOGWRJYQQQYIAQP-ISUZJSSUSA-N
XLogP5.02
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.02
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (CID 11461799) is [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is COc1ccc(/N=C(\OC/C=C/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The InChIKey is OGWRJYQQQYIAQP-ISUZJSSUSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-23-16-11-9-15(10-12-16)22-17(18(19,20)21)24-13-5-8-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+,22-17-.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate has a molecular weight of 335.33 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is sourced from PubChem (CID 11461799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).