[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate

C18H17F4N3O4S — CID 56993367

IUPAC[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCON(C)C(C)=NN=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H17F4N3O4S/c1-12(25(2)28-3)23-24-17(13-4-8-15(19)9-5-13)14-6-10-16(11-7-14)29-30(26,27)18(20,21)22/h4-11H,1-3H3
InChIKeyPHCCZKDPQKMFNX-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.72
Rot. Bonds6

About [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate

[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate (PubChem CID 56993367) has the molecular formula C18H17F4N3O4S and a molecular weight of 447.41 g/mol. Its IUPAC name is [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
PubChem CID56993367
Molecular FormulaC18H17F4N3O4S
Molecular Weight447.41 g/mol
Exact Mass447.09
IUPAC Name[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
SMILESCON(C)C(C)=NN=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H17F4N3O4S/c1-12(25(2)28-3)23-24-17(13-4-8-15(19)9-5-13)14-6-10-16(11-7-14)29-30(26,27)18(20,21)22/h4-11H,1-3H3
InChIKeyPHCCZKDPQKMFNX-UHFFFAOYSA-N
XLogP3.72
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate (CID 56993367) is [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate is CON(C)C(C)=NN=C(c1ccc(F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is PHCCZKDPQKMFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O4S/c1-12(25(2)28-3)23-24-17(13-4-8-15(19)9-5-13)14-6-10-16(11-7-14)29-30(26,27)18(20,21)22/h4-11H,1-3H3.
What are the key properties of [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate?
[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 447.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56993367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).