[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate

C18H24F3NO — CID 135078715

IUPAC[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
SMILESCC(C)CC/N=C(/OC/C=C/CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO/c1-15(2)12-13-22-17(18(19,20)21)23-14-8-4-7-11-16-9-5-3-6-10-16/h3-6,8-10,15H,7,11-14H2,1-2H3/b8-4+,22-17+
InChIKeyJENKQDIBVBYUNA-YZSNMBILSA-N
MW327.39 g/mol
LogP5.20
Rot. Bonds8

About [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate

[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate (PubChem CID 135078715) has the molecular formula C18H24F3NO and a molecular weight of 327.39 g/mol. Its IUPAC name is [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate.

Molecular Properties

Compound Name[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
PubChem CID135078715
Molecular FormulaC18H24F3NO
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate
SMILESCC(C)CC/N=C(/OC/C=C/CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H24F3NO/c1-15(2)12-13-22-17(18(19,20)21)23-14-8-4-7-11-16-9-5-3-6-10-16/h3-6,8-10,15H,7,11-14H2,1-2H3/b8-4+,22-17+
InChIKeyJENKQDIBVBYUNA-YZSNMBILSA-N
XLogP5.20
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.39
LogP ≤ 55.20
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

ethyl 3-[[2,2,2-trifluoro-1-[(E)-5-phenylpent-2-enoxy]ethylidene]amino]propanoate
CID 25018193
[(E)-5-phenylpent-2-enyl] N-cyclohexyl-2,2,2-trifluoroethanimidate
CID 44470891
[(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
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-[2-tri(propan-2-yl)silyloxyethyl]ethanimidate
CID 135078716
[(E)-3-methyl-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-hexylethanimidate
CID 135078800
[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 135079010
[(E)-but-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 135079880
[(E)-4-methylpent-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 135079972
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-hexylethanimidate
CID 135079973

Frequently Asked Questions

What is the IUPAC name of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
The IUPAC name of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate (CID 135078715) is [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate.
What is the SMILES notation for [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
The canonical SMILES for [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate is CC(C)CC/N=C(/OC/C=C/CCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
The InChIKey is JENKQDIBVBYUNA-YZSNMBILSA-N. The full InChI is InChI=1S/C18H24F3NO/c1-15(2)12-13-22-17(18(19,20)21)23-14-8-4-7-11-16-9-5-3-6-10-16/h3-6,8-10,15H,7,11-14H2,1-2H3/b8-4+,22-17+.
What are the key properties of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate?
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate has a molecular weight of 327.39 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(3-methylbutyl)ethanimidate is sourced from PubChem (CID 135078715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).