(Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine

C23H24F6N2O5S — CID 20728927

IUPAC(Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
SMILESCCCSOOO/N=C(/c1ccc(OCCCOc2ccc(/C(=N\C)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O5S/c1-3-15-37-36-35-34-31-21(23(27,28)29)17-7-11-19(12-8-17)33-14-4-13-32-18-9-5-16(6-10-18)20(30-2)22(24,25)26/h5-12H,3-4,13-15H2,1-2H3/b30-20+,31-21-
InChIKeyCRXBUHDLXAEGPZ-FEGSLFPESA-N
MW554.51 g/mol
LogP6.72
Rot. Bonds14

About (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine

(Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine (PubChem CID 20728927) has the molecular formula C23H24F6N2O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine.

Molecular Properties

Compound Name(Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
PubChem CID20728927
Molecular FormulaC23H24F6N2O5S
Molecular Weight554.51 g/mol
Exact Mass554.13
IUPAC Name(Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
SMILESCCCSOOO/N=C(/c1ccc(OCCCOc2ccc(/C(=N\C)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F6N2O5S/c1-3-15-37-36-35-34-31-21(23(27,28)29)17-7-11-19(12-8-17)33-14-4-13-32-18-9-5-16(6-10-18)20(30-2)22(24,25)26/h5-12H,3-4,13-15H2,1-2H3/b30-20+,31-21-
InChIKeyCRXBUHDLXAEGPZ-FEGSLFPESA-N
XLogP6.72
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The IUPAC name of (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine (CID 20728927) is (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine.
What is the SMILES notation for (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The canonical SMILES for (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine is CCCSOOO/N=C(/c1ccc(OCCCOc2ccc(/C(=N\C)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
The InChIKey is CRXBUHDLXAEGPZ-FEGSLFPESA-N. The full InChI is InChI=1S/C23H24F6N2O5S/c1-3-15-37-36-35-34-31-21(23(27,28)29)17-7-11-19(12-8-17)33-14-4-13-32-18-9-5-16(6-10-18)20(30-2)22(24,25)26/h5-12H,3-4,13-15H2,1-2H3/b30-20+,31-21-.
What are the key properties of (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine?
(Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine has a molecular weight of 554.51 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,2-trifluoro-N-methyl-1-[4-[3-[4-[(Z)-N-propylsulfanyloxyperoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine is sourced from PubChem (CID 20728927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).