[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate

C25H30F3NO — CID 139250979

IUPAC[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
SMILESCC(C)CC/N=C(/OC(/C=C/CCc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H30F3NO/c1-20(2)17-18-29-24(25(26,27)28)30-23(19-22-14-7-4-8-15-22)16-10-9-13-21-11-5-3-6-12-21/h3-8,10-12,14-16,20,23H,9,13,17-19H2,1-2H3/b16-10+,29-24+
InChIKeyRLKXBBDRWJCLRG-XXGUUNENSA-N
MW417.52 g/mol
LogP6.81
Rot. Bonds10

About [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate

[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate (PubChem CID 139250979) has the molecular formula C25H30F3NO and a molecular weight of 417.52 g/mol. Its IUPAC name is [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate.

Molecular Properties

Compound Name[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
PubChem CID139250979
Molecular FormulaC25H30F3NO
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
SMILESCC(C)CC/N=C(/OC(/C=C/CCc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H30F3NO/c1-20(2)17-18-29-24(25(26,27)28)30-23(19-22-14-7-4-8-15-22)16-10-9-13-21-11-5-3-6-12-21/h3-8,10-12,14-16,20,23H,9,13,17-19H2,1-2H3/b16-10+,29-24+
InChIKeyRLKXBBDRWJCLRG-XXGUUNENSA-N
XLogP6.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.81
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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Frequently Asked Questions

What is the IUPAC name of [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
The IUPAC name of [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate (CID 139250979) is [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate.
What is the SMILES notation for [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
The canonical SMILES for [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate is CC(C)CC/N=C(/OC(/C=C/CCc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
The InChIKey is RLKXBBDRWJCLRG-XXGUUNENSA-N. The full InChI is InChI=1S/C25H30F3NO/c1-20(2)17-18-29-24(25(26,27)28)30-23(19-22-14-7-4-8-15-22)16-10-9-13-21-11-5-3-6-12-21/h3-8,10-12,14-16,20,23H,9,13,17-19H2,1-2H3/b16-10+,29-24+.
What are the key properties of [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
[(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate has a molecular weight of 417.52 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate is sourced from PubChem (CID 139250979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).