[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate

C20H28F3NO — CID 139250970

IUPAC[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
SMILESCCCCCC/N=C(/OC(C)/C=C/CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H28F3NO/c1-3-4-5-11-16-24-19(20(21,22)23)25-17(2)12-9-10-15-18-13-7-6-8-14-18/h6-9,12-14,17H,3-5,10-11,15-16H2,1-2H3/b12-9+,24-19+
InChIKeyRQRWALSTDOXAMM-FFPZOENESA-N
MW355.44 g/mol
LogP6.12
Rot. Bonds10

About [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate

[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate (PubChem CID 139250970) has the molecular formula C20H28F3NO and a molecular weight of 355.44 g/mol. Its IUPAC name is [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate.

Molecular Properties

Compound Name[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
PubChem CID139250970
Molecular FormulaC20H28F3NO
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate
SMILESCCCCCC/N=C(/OC(C)/C=C/CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H28F3NO/c1-3-4-5-11-16-24-19(20(21,22)23)25-17(2)12-9-10-15-18-13-7-6-8-14-18/h6-9,12-14,17H,3-5,10-11,15-16H2,1-2H3/b12-9+,24-19+
InChIKeyRQRWALSTDOXAMM-FFPZOENESA-N
XLogP6.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 56.12
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'}

Analyze [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
2,2,2-trifluoro-N-octyl-1-phenylethanimine
CID 102263374
hexylbenzene;hydrogen peroxide
CID 90001206
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
heptadec-4-enylbenzene
CID 173163087
[(Z)-heptadec-10-enyl]benzene
CID 175397737
(E)-1,1-difluoro-2-methyl-6-phenylhex-3-en-1-ol;methanesulfonic acid
CID 171377662
oct-3-en-2-yl phenyl carbonate
CID 150709874
1,1-dichloroethane;pentylbenzene
CID 158559289
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881

Frequently Asked Questions

What is the IUPAC name of [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate?
The IUPAC name of [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate (CID 139250970) is [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate.
What is the SMILES notation for [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate?
The canonical SMILES for [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate is CCCCCC/N=C(/OC(C)/C=C/CCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate?
The InChIKey is RQRWALSTDOXAMM-FFPZOENESA-N. The full InChI is InChI=1S/C20H28F3NO/c1-3-4-5-11-16-24-19(20(21,22)23)25-17(2)12-9-10-15-18-13-7-6-8-14-18/h6-9,12-14,17H,3-5,10-11,15-16H2,1-2H3/b12-9+,24-19+.
What are the key properties of [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate?
[(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate has a molecular weight of 355.44 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-phenylhex-3-en-2-yl] 2,2,2-trifluoro-N-hexylethanimidate is sourced from PubChem (CID 139250970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).