1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium

C20H19Cl2F3N3+ — CID 123734003

IUPAC1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
SMILESC/C(N)=[N+](C)\C=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3N3/c1-13(26)28(2)12-27-18-6-3-14(4-7-18)5-8-19(20(23,24)25)15-9-16(21)11-17(22)10-15/h3-12,19,26H,1-2H3/p+1/b8-5?,27-12+
InChIKeyDMOZJOAVPQBPSX-VXQWEOQQSA-O
MW429.29 g/mol
LogP6.03
Rot. Bonds5

About 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium

1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium (PubChem CID 123734003) has the molecular formula C20H19Cl2F3N3+ and a molecular weight of 429.29 g/mol. Its IUPAC name is 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium.

Molecular Properties

Compound Name1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
PubChem CID123734003
Molecular FormulaC20H19Cl2F3N3+
Molecular Weight429.29 g/mol
Exact Mass428.09
IUPAC Name1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
SMILESC/C(N)=[N+](C)\C=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C20H18Cl2F3N3/c1-13(26)28(2)12-27-18-6-3-14(4-7-18)5-8-19(20(23,24)25)15-9-16(21)11-17(22)10-15/h3-12,19,26H,1-2H3/p+1/b8-5?,27-12+
InChIKeyDMOZJOAVPQBPSX-VXQWEOQQSA-O
XLogP6.03
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 56.03
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'}

Analyze 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium 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 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
The IUPAC name of 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium (CID 123734003) is 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium.
What is the SMILES notation for 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
The canonical SMILES for 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium is C/C(N)=[N+](C)\C=N\c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
The InChIKey is DMOZJOAVPQBPSX-VXQWEOQQSA-O. The full InChI is InChI=1S/C20H18Cl2F3N3/c1-13(26)28(2)12-27-18-6-3-14(4-7-18)5-8-19(20(23,24)25)15-9-16(21)11-17(22)10-15/h3-12,19,26H,1-2H3/p+1/b8-5?,27-12+.
What are the key properties of 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium has a molecular weight of 429.29 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium is sourced from PubChem (CID 123734003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).