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

C19H17Cl2F3N3+ — CID 123415495

IUPACaminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
SMILESC[N+](/C=N/c1ccc(C=CC(c2cccc(Cl)c2Cl)C(F)(F)F)cc1)=C\N
InChIInChI=1S/C19H16Cl2F3N3/c1-27(11-25)12-26-14-8-5-13(6-9-14)7-10-16(19(22,23)24)15-3-2-4-17(20)18(15)21/h2-12,16,25H,1H3/p+1/b10-7?,26-12+
InChIKeyUNNZMFPFCPRFKI-HYADVLKFSA-O
MW415.27 g/mol
LogP5.64
Rot. Bonds5

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

aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium (PubChem CID 123415495) has the molecular formula C19H17Cl2F3N3+ and a molecular weight of 415.27 g/mol. Its IUPAC name is aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium.

Molecular Properties

Compound Nameaminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
PubChem CID123415495
Molecular FormulaC19H17Cl2F3N3+
Molecular Weight415.27 g/mol
Exact Mass414.07
IUPAC Nameaminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium
SMILESC[N+](/C=N/c1ccc(C=CC(c2cccc(Cl)c2Cl)C(F)(F)F)cc1)=C\N
InChIInChI=1S/C19H16Cl2F3N3/c1-27(11-25)12-26-14-8-5-13(6-9-14)7-10-16(19(22,23)24)15-3-2-4-17(20)18(15)21/h2-12,16,25H,1H3/p+1/b10-7?,26-12+
InChIKeyUNNZMFPFCPRFKI-HYADVLKFSA-O
XLogP5.64
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.27
LogP ≤ 55.64
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-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
The IUPAC name of aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium (CID 123415495) is aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium.
What is the SMILES notation for aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
The canonical SMILES for aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium is C[N+](/C=N/c1ccc(C=CC(c2cccc(Cl)c2Cl)C(F)(F)F)cc1)=C\N.
What is the InChIKey of aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
The InChIKey is UNNZMFPFCPRFKI-HYADVLKFSA-O. The full InChI is InChI=1S/C19H16Cl2F3N3/c1-27(11-25)12-26-14-8-5-13(6-9-14)7-10-16(19(22,23)24)15-3-2-4-17(20)18(15)21/h2-12,16,25H,1H3/p+1/b10-7?,26-12+.
What are the key properties of aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium?
aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium has a molecular weight of 415.27 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[[4-[3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]-methylazanium is sourced from PubChem (CID 123415495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).