[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate

C17H22F3NO — CID 139250973

IUPAC[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
SMILESCCC/C=C/C(C)O/C(=N\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-3-4-6-9-14(2)22-16(17(18,19)20)21-13-12-15-10-7-5-8-11-15/h5-11,14H,3-4,12-13H2,1-2H3/b9-6+,21-16-
InChIKeyGLYGHWFKTFRLNY-QZIPBAJESA-N
MW313.36 g/mol
LogP4.95
Rot. Bonds7

About [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate

[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate (PubChem CID 139250973) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate.

Molecular Properties

Compound Name[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
PubChem CID139250973
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
SMILESCCC/C=C/C(C)O/C(=N\CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-3-4-6-9-14(2)22-16(17(18,19)20)21-13-12-15-10-7-5-8-11-15/h5-11,14H,3-4,12-13H2,1-2H3/b9-6+,21-16-
InChIKeyGLYGHWFKTFRLNY-QZIPBAJESA-N
XLogP4.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.95
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-(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)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The IUPAC name of [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate (CID 139250973) is [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate.
What is the SMILES notation for [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The canonical SMILES for [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate is CCC/C=C/C(C)O/C(=N\CCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
The InChIKey is GLYGHWFKTFRLNY-QZIPBAJESA-N. The full InChI is InChI=1S/C17H22F3NO/c1-3-4-6-9-14(2)22-16(17(18,19)20)21-13-12-15-10-7-5-8-11-15/h5-11,14H,3-4,12-13H2,1-2H3/b9-6+,21-16-.
What are the key properties of [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate?
[(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate has a molecular weight of 313.36 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-3-en-2-yl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate is sourced from PubChem (CID 139250973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).