[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate

C17H18ClF3NO3S+ — CID 11261473

IUPAC[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate
SMILESC=CC[N+]1=C(/C=C(\OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C17H18ClF3NO3S/c1-2-10-22-11-4-3-5-15(22)12-16(13-6-8-14(18)9-7-13)25-26(23,24)17(19,20)21/h2,6-9,12H,1,3-5,10-11H2/q+1/b16-12-
InChIKeyYTUBIFYOFBPMAA-VBKFSLOCSA-N
MW408.85 g/mol
LogP4.37
Rot. Bonds6

About [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate

[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate (PubChem CID 11261473) has the molecular formula C17H18ClF3NO3S+ and a molecular weight of 408.85 g/mol. Its IUPAC name is [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate
PubChem CID11261473
Molecular FormulaC17H18ClF3NO3S+
Molecular Weight408.85 g/mol
Exact Mass408.06
IUPAC Name[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate
SMILESC=CC[N+]1=C(/C=C(\OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C17H18ClF3NO3S/c1-2-10-22-11-4-3-5-15(22)12-16(13-6-8-14(18)9-7-13)25-26(23,24)17(19,20)21/h2,6-9,12H,1,3-5,10-11H2/q+1/b16-12-
InChIKeyYTUBIFYOFBPMAA-VBKFSLOCSA-N
XLogP4.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate;trifluoromethanesulfonate
CID 11261472
[(E)-1-phenyl-3-piperidin-1-ium-1-ylideneprop-1-enyl] trifluoromethanesulfonate
CID 10907195
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
CID 122393343
[(Z)-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]amino] trifluoromethanesulfonate
CID 140525159
[4-[C-(4-chlorophenyl)-N-[[methyl(prop-2-enoxy)carbamoyl]amino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 57235019
1-chloro-4-[(1E)-1-chloropenta-1,4-dienyl]benzene
CID 125476058
2-[5-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-1-(4-methylsulfonylphenyl)ethanone
CID 11730391
1-chloro-4-[(Z)-3,3,3-trifluoro-1-methoxyprop-1-enyl]benzene
CID 70427275
2-(5-amino-3,4-dihydro-2H-pyrrol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 44789320
2-(5-chloro-2-fluorophenyl)sulfonylacetic acid
CID 82481568
4-chloro(13C)benzoic acid
CID 66995527

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate (CID 11261473) is [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate is C=CC[N+]1=C(/C=C(\OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate?
The InChIKey is YTUBIFYOFBPMAA-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H18ClF3NO3S/c1-2-10-22-11-4-3-5-15(22)12-16(13-6-8-14(18)9-7-13)25-26(23,24)17(19,20)21/h2,6-9,12H,1,3-5,10-11H2/q+1/b16-12-.
What are the key properties of [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate?
[(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate has a molecular weight of 408.85 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-chlorophenyl)-2-(1-prop-2-enyl-2,3,4,5-tetrahydropyridin-1-ium-6-yl)ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11261473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).