[phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate

C14H21F3N2O3S — CID 139142129

IUPAC[phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate
SMILESCC(C)N/C(=[NH+]\C(C)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20N2.CHF3O3S/c1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-11H,1-4H3,(H,14,15);(H,5,6,7)
InChIKeyFZZXBBIJFXIXMD-UHFFFAOYSA-N
MW354.39 g/mol
LogP0.97
Rot. Bonds3

About [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate

[phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate (PubChem CID 139142129) has the molecular formula C14H21F3N2O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate
PubChem CID139142129
Molecular FormulaC14H21F3N2O3S
Molecular Weight354.39 g/mol
Exact Mass354.12
IUPAC Name[phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate
SMILESCC(C)N/C(=[NH+]\C(C)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H20N2.CHF3O3S/c1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-11H,1-4H3,(H,14,15);(H,5,6,7)
InChIKeyFZZXBBIJFXIXMD-UHFFFAOYSA-N
XLogP0.97
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate?
The IUPAC name of [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate (CID 139142129) is [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate?
The canonical SMILES for [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate is CC(C)N/C(=[NH+]\C(C)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate?
The InChIKey is FZZXBBIJFXIXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.CHF3O3S/c1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-11H,1-4H3,(H,14,15);(H,5,6,7).
What are the key properties of [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate?
[phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate has a molecular weight of 354.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(propan-2-ylamino)methylidene]-propan-2-ylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 139142129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).