[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate

C19H20ClF3N2O4S — CID 10600232

IUPAC[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCOc1ccc(N2C(=[N+](C)C)[C@@H](Cl)[C@H]2c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H20ClN2O.CHF3O3S/c1-20(2)18-16(19)17(13-7-5-4-6-8-13)21(18)14-9-11-15(22-3)12-10-14;2-1(3,4)8(5,6)7/h4-12,16-17H,1-3H3;(H,5,6,7)/q+1;/p-1/t16-,17+;/m0./s1
InChIKeyRIIZCPSSMWMTDM-MCJVGQIASA-M
MW464.89 g/mol
LogP3.59
Rot. Bonds3

About [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate

[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 10600232) has the molecular formula C19H20ClF3N2O4S and a molecular weight of 464.89 g/mol. Its IUPAC name is [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID10600232
Molecular FormulaC19H20ClF3N2O4S
Molecular Weight464.89 g/mol
Exact Mass464.08
IUPAC Name[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCOc1ccc(N2C(=[N+](C)C)[C@@H](Cl)[C@H]2c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H20ClN2O.CHF3O3S/c1-20(2)18-16(19)17(13-7-5-4-6-8-13)21(18)14-9-11-15(22-3)12-10-14;2-1(3,4)8(5,6)7/h4-12,16-17H,1-3H3;(H,5,6,7)/q+1;/p-1/t16-,17+;/m0./s1
InChIKeyRIIZCPSSMWMTDM-MCJVGQIASA-M
XLogP3.59
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate with MolForge

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Related Compounds

[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
CID 10767348
[(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenylazetidin-2-ylidene]-dimethylazanium
CID 10527255
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one
CID 11283654
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
1-(4-methoxyphenyl)-4,4-diphenyl-2,3-dihydro-1,4-benzazaphosphinin-4-ium;trifluoromethanesulfonate
CID 139037499
(4S,5S)-4-tert-butyl-1,3-bis(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 10574666
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
3-chloro-4-(4-methoxyphenyl)-1-naphthalen-2-ylazetidin-2-one
CID 11559132

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate (CID 10600232) is [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate is COc1ccc(N2C(=[N+](C)C)[C@@H](Cl)[C@H]2c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is RIIZCPSSMWMTDM-MCJVGQIASA-M. The full InChI is InChI=1S/C18H20ClN2O.CHF3O3S/c1-20(2)18-16(19)17(13-7-5-4-6-8-13)21(18)14-9-11-15(22-3)12-10-14;2-1(3,4)8(5,6)7/h4-12,16-17H,1-3H3;(H,5,6,7)/q+1;/p-1/t16-,17+;/m0./s1.
What are the key properties of [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 464.89 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 10600232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).