[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate

C21H30F3NO — CID 139250978

IUPAC[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate
SMILESCCCCCC/N=C(/OC(/C=C/CCc1ccccc1)CC)C(F)(F)F
InChIInChI=1S/C21H30F3NO/c1-3-5-6-12-17-25-20(21(22,23)24)26-19(4-2)16-11-10-15-18-13-8-7-9-14-18/h7-9,11,13-14,16,19H,3-6,10,12,15,17H2,1-2H3/b16-11+,25-20+
InChIKeySGBKVUJLCXHOFC-OVZAPSBOSA-N
MW369.47 g/mol
LogP6.51
Rot. Bonds11

About [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate

[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate (PubChem CID 139250978) has the molecular formula C21H30F3NO and a molecular weight of 369.47 g/mol. Its IUPAC name is [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate.

Molecular Properties

Compound Name[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate
PubChem CID139250978
Molecular FormulaC21H30F3NO
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate
SMILESCCCCCC/N=C(/OC(/C=C/CCc1ccccc1)CC)C(F)(F)F
InChIInChI=1S/C21H30F3NO/c1-3-5-6-12-17-25-20(21(22,23)24)26-19(4-2)16-11-10-15-18-13-8-7-9-14-18/h7-9,11,13-14,16,19H,3-6,10,12,15,17H2,1-2H3/b16-11+,25-20+
InChIKeySGBKVUJLCXHOFC-OVZAPSBOSA-N
XLogP6.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylbutyl)ethanimidate
CID 135078715
[(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

Frequently Asked Questions

What is the IUPAC name of [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate?
The IUPAC name of [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate (CID 139250978) is [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate.
What is the SMILES notation for [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate?
The canonical SMILES for [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate is CCCCCC/N=C(/OC(/C=C/CCc1ccccc1)CC)C(F)(F)F.
What is the InChIKey of [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate?
The InChIKey is SGBKVUJLCXHOFC-OVZAPSBOSA-N. The full InChI is InChI=1S/C21H30F3NO/c1-3-5-6-12-17-25-20(21(22,23)24)26-19(4-2)16-11-10-15-18-13-8-7-9-14-18/h7-9,11,13-14,16,19H,3-6,10,12,15,17H2,1-2H3/b16-11+,25-20+.
What are the key properties of [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate?
[(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate has a molecular weight of 369.47 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-phenylhept-4-en-3-yl] 2,2,2-trifluoro-N-hexylethanimidate is sourced from PubChem (CID 139250978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).