aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium

C21H22ClF3N3+ — CID 123446241

IUPACaminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium
SMILESCCC[N+](/C=N/c1ccc(C=CC(c2cccc(Cl)c2)C(F)(F)F)cc1)=C\N
InChIInChI=1S/C21H21ClF3N3/c1-2-12-28(14-26)15-27-19-9-6-16(7-10-19)8-11-20(21(23,24)25)17-4-3-5-18(22)13-17/h3-11,13-15,20,26H,2,12H2,1H3/p+1/b11-8?,27-15+
InChIKeyIIGNBXZIBCCAQU-PVYOVWHQSA-O
MW408.88 g/mol
LogP5.77
Rot. Bonds7

About aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium

aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium (PubChem CID 123446241) has the molecular formula C21H22ClF3N3+ and a molecular weight of 408.88 g/mol. Its IUPAC name is aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium.

Molecular Properties

Compound Nameaminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium
PubChem CID123446241
Molecular FormulaC21H22ClF3N3+
Molecular Weight408.88 g/mol
Exact Mass408.14
IUPAC Nameaminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium
SMILESCCC[N+](/C=N/c1ccc(C=CC(c2cccc(Cl)c2)C(F)(F)F)cc1)=C\N
InChIInChI=1S/C21H21ClF3N3/c1-2-12-28(14-26)15-27-19-9-6-16(7-10-19)8-11-20(21(23,24)25)17-4-3-5-18(22)13-17/h3-11,13-15,20,26H,2,12H2,1H3/p+1/b11-8?,27-15+
InChIKeyIIGNBXZIBCCAQU-PVYOVWHQSA-O
XLogP5.77
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium?
The IUPAC name of aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium (CID 123446241) is aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium.
What is the SMILES notation for aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium?
The canonical SMILES for aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium is CCC[N+](/C=N/c1ccc(C=CC(c2cccc(Cl)c2)C(F)(F)F)cc1)=C\N.
What is the InChIKey of aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium?
The InChIKey is IIGNBXZIBCCAQU-PVYOVWHQSA-O. The full InChI is InChI=1S/C21H21ClF3N3/c1-2-12-28(14-26)15-27-19-9-6-16(7-10-19)8-11-20(21(23,24)25)17-4-3-5-18(22)13-17/h3-11,13-15,20,26H,2,12H2,1H3/p+1/b11-8?,27-15+.
What are the key properties of aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium?
aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium has a molecular weight of 408.88 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium is sourced from PubChem (CID 123446241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).