1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C21H24ClFN5+3 — CID 4581999

IUPAC1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESFc1cccc(C=NN=C(c2ccc(Cl)cc2)C23C[NH+]4C[NH+](C[NH+](C4)C2)C3)c1
InChIInChI=1S/C21H21ClFN5/c22-18-6-4-17(5-7-18)20(25-24-9-16-2-1-3-19(23)8-16)21-10-26-13-27(11-21)15-28(12-21)14-26/h1-9H,10-15H2/p+3
InChIKeyCQYMILQEXCRWGD-UHFFFAOYSA-Q
MW400.91 g/mol
LogP-1.14
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine

1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 4581999) has the molecular formula C21H24ClFN5+3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID4581999
Molecular FormulaC21H24ClFN5+3
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESFc1cccc(C=NN=C(c2ccc(Cl)cc2)C23C[NH+]4C[NH+](C[NH+](C4)C2)C3)c1
InChIInChI=1S/C21H21ClFN5/c22-18-6-4-17(5-7-18)20(25-24-9-16-2-1-3-19(23)8-16)21-10-26-13-27(11-21)15-28(12-21)14-26/h1-9H,10-15H2/p+3
InChIKeyCQYMILQEXCRWGD-UHFFFAOYSA-Q
XLogP-1.14
TPSA38.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Fluorobenzaldehyde [phenyl(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methylene]hydrazone
CID 6895508
2-Fluorobenzaldehyde [phenyl(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methylene]hydrazone
CID 6895513
N-[(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1379571
N-[(2-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1379572
N-[(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1379574
1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1514792
(Z)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 5512758
(Z)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 5512759
(Z)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 5512760
(Z)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 5512761
(Z)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 5512765
2-Chloro-6-fluorobenzaldehyde [phenyl(1,3,5-triazatricyclo[3.3.1.1~3,7~]dec-7-yl)methylene]hydrazone
CID 5512766

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 4581999) is 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine is Fc1cccc(C=NN=C(c2ccc(Cl)cc2)C23C[NH+]4C[NH+](C[NH+](C4)C2)C3)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is CQYMILQEXCRWGD-UHFFFAOYSA-Q. The full InChI is InChI=1S/C21H21ClFN5/c22-18-6-4-17(5-7-18)20(25-24-9-16-2-1-3-19(23)8-16)21-10-26-13-27(11-21)15-28(12-21)14-26/h1-9H,10-15H2/p+3.
What are the key properties of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 400.91 g/mol, XLogP of -1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3-fluorophenyl)methylideneamino]-1-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 4581999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).