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

C28H28F3NO — CID 139250987

IUPAC[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
SMILESFC(F)(F)/C(=N\CCc1ccccc1)O[C@@H](/C=C/CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H28F3NO/c29-28(30,31)27(32-21-20-24-14-6-2-7-15-24)33-26(22-25-17-8-3-9-18-25)19-11-10-16-23-12-4-1-5-13-23/h1-9,11-15,17-19,26H,10,16,20-22H2/b19-11+,32-27+/t26-/m0/s1
InChIKeyVWKRAQXOKIAHEX-XDYDWYEDSA-N
MW451.53 g/mol
LogP7.01
Rot. Bonds10

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

[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate (PubChem CID 139250987) has the molecular formula C28H28F3NO and a molecular weight of 451.53 g/mol. Its IUPAC name is [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate.

Molecular Properties

Compound Name[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
PubChem CID139250987
Molecular FormulaC28H28F3NO
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
SMILESFC(F)(F)/C(=N\CCc1ccccc1)O[C@@H](/C=C/CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H28F3NO/c29-28(30,31)27(32-21-20-24-14-6-2-7-15-24)33-26(22-25-17-8-3-9-18-25)19-11-10-16-23-12-4-1-5-13-23/h1-9,11-15,17-19,26H,10,16,20-22H2/b19-11+,32-27+/t26-/m0/s1
InChIKeyVWKRAQXOKIAHEX-XDYDWYEDSA-N
XLogP7.01
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.01
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'}

Analyze [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate with MolForge

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Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 9547849
[(E,2R)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 101524508
[(E,2R)-pent-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 101524509
[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 101524511
[(E,2S)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 101524514
(5S)-5-fluoro-2-phenyl-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-1,3-oxazine
CID 134959921
[(E)-pent-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250961
[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250962
[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
CID 139250970
[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250971
[(E)-6-methylhept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250972
[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250973

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The IUPAC name of [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate (CID 139250987) is [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate.
What is the SMILES notation for [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The canonical SMILES for [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate is FC(F)(F)/C(=N\CCc1ccccc1)O[C@@H](/C=C/CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The InChIKey is VWKRAQXOKIAHEX-XDYDWYEDSA-N. The full InChI is InChI=1S/C28H28F3NO/c29-28(30,31)27(32-21-20-24-14-6-2-7-15-24)33-26(22-25-17-8-3-9-18-25)19-11-10-16-23-12-4-1-5-13-23/h1-9,11-15,17-19,26H,10,16,20-22H2/b19-11+,32-27+/t26-/m0/s1.
What are the key properties of [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
[(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate has a molecular weight of 451.53 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-1,6-diphenylhex-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate is sourced from PubChem (CID 139250987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).