aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium

C20H16Cl2F6N3+ — CID 123245795

IUPACaminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium
SMILESC[N+](/C=N/c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F)=C\N
InChIInChI=1S/C20H15Cl2F6N3/c1-31(10-29)11-30-18-5-3-12(6-17(18)20(26,27)28)2-4-16(19(23,24)25)13-7-14(21)9-15(22)8-13/h2-11,16,29H,1H3/p+1/b4-2?,30-11+
InChIKeyMMFCEWFGMJNFNP-UIDQFNNOSA-O
MW483.26 g/mol
LogP6.66
Rot. Bonds5

About aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium

aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium (PubChem CID 123245795) has the molecular formula C20H16Cl2F6N3+ and a molecular weight of 483.26 g/mol. Its IUPAC name is aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium.

Molecular Properties

Compound Nameaminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium
PubChem CID123245795
Molecular FormulaC20H16Cl2F6N3+
Molecular Weight483.26 g/mol
Exact Mass482.06
IUPAC Nameaminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium
SMILESC[N+](/C=N/c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F)=C\N
InChIInChI=1S/C20H15Cl2F6N3/c1-31(10-29)11-30-18-5-3-12(6-17(18)20(26,27)28)2-4-16(19(23,24)25)13-7-14(21)9-15(22)8-13/h2-11,16,29H,1H3/p+1/b4-2?,30-11+
InChIKeyMMFCEWFGMJNFNP-UIDQFNNOSA-O
XLogP6.66
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.26
LogP ≤ 56.66
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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Related Compounds

Aminomethylidene-propyl-[[4-[4,4,4-trifluoro-3-(2,3,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]azanium
CID 123307520
Aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
CID 123415495
Aminomethylidene-[[4-[3-(3-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-propylazanium
CID 123446241
aminomethylidene-[N-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-C-methylsulfanylcarbonimidoyl]-methylazanium
CID 123527281
N-(aminomethylidene)-N'-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]ethanimidamide
CID 123615633
1-Aminoethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
CID 123734003
Aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium
CID 123957549
N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide
CID 129059775
N-(aminomethylidene)-N'-[4-[(E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide
CID 134217651
methyl (NZ)-N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]carbamimidothioate
CID 134217772
N'-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
CID 134217876
N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
CID 134217877

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium?
The IUPAC name of aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium (CID 123245795) is aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium.
What is the SMILES notation for aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium?
The canonical SMILES for aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium is C[N+](/C=N/c1ccc(C=CC(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F)=C\N.
What is the InChIKey of aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium?
The InChIKey is MMFCEWFGMJNFNP-UIDQFNNOSA-O. The full InChI is InChI=1S/C20H15Cl2F6N3/c1-31(10-29)11-30-18-5-3-12(6-17(18)20(26,27)28)2-4-16(19(23,24)25)13-7-14(21)9-15(22)8-13/h2-11,16,29H,1H3/p+1/b4-2?,30-11+.
What are the key properties of aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium?
aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium has a molecular weight of 483.26 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]iminomethyl]-methylazanium is sourced from PubChem (CID 123245795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).