aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium

C21H20Cl3F3N3+ — CID 123307520

IUPACaminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium
SMILESCCC[N+](/C=N/c1ccc(C=CC(c2cc(Cl)cc(Cl)c2Cl)C(F)(F)F)cc1)=C\N
InChIInChI=1S/C21H19Cl3F3N3/c1-2-9-30(12-28)13-29-16-6-3-14(4-7-16)5-8-18(21(25,26)27)17-10-15(22)11-19(23)20(17)24/h3-8,10-13,18,28H,2,9H2,1H3/p+1/b8-5?,29-13+
InChIKeySKFIFBMKEZJGLZ-ISPGIIFESA-O
MW477.77 g/mol
LogP7.08
Rot. Bonds7

About aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium

aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium (PubChem CID 123307520) has the molecular formula C21H20Cl3F3N3+ and a molecular weight of 477.77 g/mol. Its IUPAC name is aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium.

Molecular Properties

Compound Nameaminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium
PubChem CID123307520
Molecular FormulaC21H20Cl3F3N3+
Molecular Weight477.77 g/mol
Exact Mass476.07
IUPAC Nameaminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium
SMILESCCC[N+](/C=N/c1ccc(C=CC(c2cc(Cl)cc(Cl)c2Cl)C(F)(F)F)cc1)=C\N
InChIInChI=1S/C21H19Cl3F3N3/c1-2-9-30(12-28)13-29-16-6-3-14(4-7-16)5-8-18(21(25,26)27)17-10-15(22)11-19(23)20(17)24/h3-8,10-13,18,28H,2,9H2,1H3/p+1/b8-5?,29-13+
InChIKeySKFIFBMKEZJGLZ-ISPGIIFESA-O
XLogP7.08
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium?
The IUPAC name of aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium (CID 123307520) is aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium.
What is the SMILES notation for aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium?
The canonical SMILES for aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium is CCC[N+](/C=N/c1ccc(C=CC(c2cc(Cl)cc(Cl)c2Cl)C(F)(F)F)cc1)=C\N.
What is the InChIKey of aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium?
The InChIKey is SKFIFBMKEZJGLZ-ISPGIIFESA-O. The full InChI is InChI=1S/C21H19Cl3F3N3/c1-2-9-30(12-28)13-29-16-6-3-14(4-7-16)5-8-18(21(25,26)27)17-10-15(22)11-19(23)20(17)24/h3-8,10-13,18,28H,2,9H2,1H3/p+1/b8-5?,29-13+.
What are the key properties of aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium?
aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium has a molecular weight of 477.77 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium is sourced from PubChem (CID 123307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).