[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate

C20H20F3NO — CID 139250962

IUPAC[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
SMILESC/C=C/C(O/C(=N/CCc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H20F3NO/c1-2-9-18(17-12-7-4-8-13-17)25-19(20(21,22)23)24-15-14-16-10-5-3-6-11-16/h2-13,18H,14-15H2,1H3/b9-2+,24-19+
InChIKeyNCKQOEXKQSFBHF-STSOSCGHSA-N
MW347.38 g/mol
LogP5.52
Rot. Bonds6

About [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate

[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate (PubChem CID 139250962) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate.

Molecular Properties

Compound Name[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
PubChem CID139250962
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
SMILESC/C=C/C(O/C(=N/CCc1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H20F3NO/c1-2-9-18(17-12-7-4-8-13-17)25-19(20(21,22)23)24-15-14-16-10-5-3-6-11-16/h2-13,18H,14-15H2,1H3/b9-2+,24-19+
InChIKeyNCKQOEXKQSFBHF-STSOSCGHSA-N
XLogP5.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The IUPAC name of [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate (CID 139250962) is [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate.
What is the SMILES notation for [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The canonical SMILES for [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate is C/C=C/C(O/C(=N/CCc1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The InChIKey is NCKQOEXKQSFBHF-STSOSCGHSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-2-9-18(17-12-7-4-8-13-17)25-19(20(21,22)23)24-15-14-16-10-5-3-6-11-16/h2-13,18H,14-15H2,1H3/b9-2+,24-19+.
What are the key properties of [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate has a molecular weight of 347.38 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate is sourced from PubChem (CID 139250962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).