N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline

C22H20ClFN2 — CID 23904676

IUPACN-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H20ClFN2/c1-2-26(16-18-6-4-3-5-7-18)20-11-8-17(9-12-20)15-25-19-10-13-22(24)21(23)14-19/h3-15H,2,16H2,1H3/b25-15+
InChIKeyWKVGOHRXCWHXDP-MFKUBSTISA-N
MW366.87 g/mol
LogP6.26
Rot. Bonds6

About N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline

N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline (PubChem CID 23904676) has the molecular formula C22H20ClFN2 and a molecular weight of 366.87 g/mol. Its IUPAC name is N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline
PubChem CID23904676
Molecular FormulaC22H20ClFN2
Molecular Weight366.87 g/mol
Exact Mass366.13
IUPAC NameN-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H20ClFN2/c1-2-26(16-18-6-4-3-5-7-18)20-11-8-17(9-12-20)15-25-19-10-13-22(24)21(23)14-19/h3-15H,2,16H2,1H3/b25-15+
InChIKeyWKVGOHRXCWHXDP-MFKUBSTISA-N
XLogP6.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-hexyl-amine
CID 10338126
Butyl-[7-chloro-1-(3-phenyl-propyl)-1H-quinolin-(4E)-ylidene]-amine
CID 10247467
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-propyl-amine
CID 9796735
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 9974422
[1-(4-Chloro-benzyl)-8-fluoro-1H-quinolin-(4E)-ylidene]-pentyl-amine
CID 10428385
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-octyl-amine
CID 44298588
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-butyl-amine
CID 44299070
[1-Benzyl-7-chloro-1H-quinolin-(4E)-ylidene]-heptyl-amine
CID 44299071
7-chloro-1-ethyl-N-(4-phenylphenyl)quinolin-4-imine
CID 46864289
N-(4-benzylphenyl)-7-chloro-1-ethyl-quinolin-4-imine
CID 71683114
2-[(4E)-7-chloro-4-(4-phenylphenyl)imino-1-quinolyl]-N,N-diethyl-ethanamine
CID 72703062
3-[(4E)-7-chloro-4-(4-phenylphenyl)imino-1-quinolyl]-N,N-diethyl-propan-1-amine
CID 72703695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline?
The IUPAC name of N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline (CID 23904676) is N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline.
What is the SMILES notation for N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline?
The canonical SMILES for N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline is CCN(Cc1ccccc1)c1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline?
The InChIKey is WKVGOHRXCWHXDP-MFKUBSTISA-N. The full InChI is InChI=1S/C22H20ClFN2/c1-2-26(16-18-6-4-3-5-7-18)20-11-8-17(9-12-20)15-25-19-10-13-22(24)21(23)14-19/h3-15H,2,16H2,1H3/b25-15+.
What are the key properties of N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline?
N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline has a molecular weight of 366.87 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3-chloro-4-fluorophenyl)iminomethyl]-N-ethylaniline is sourced from PubChem (CID 23904676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).