N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine

C18H19ClFN3 — CID 869953

IUPACN-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine
SMILESFc1cccc(Cl)c1C=NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClFN3/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyXKYIQJRBGVWJGF-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.63
Rot. Bonds4

About N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine

N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine (PubChem CID 869953) has the molecular formula C18H19ClFN3 and a molecular weight of 331.82 g/mol. Its IUPAC name is N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine.

Molecular Properties

Compound NameN-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine
PubChem CID869953
Molecular FormulaC18H19ClFN3
Molecular Weight331.82 g/mol
Exact Mass331.13
IUPAC NameN-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine
SMILESFc1cccc(Cl)c1C=NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19ClFN3/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2
InChIKeyXKYIQJRBGVWJGF-UHFFFAOYSA-N
XLogP3.63
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine;hydrochloride
CID 45046994
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
CID 45045654
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,6-dichlorophenyl)methanimine
CID 5343531
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)methanimine
CID 5342676
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,3-dichlorophenyl)methanimine
CID 2143721
(Z)-1-(2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 5392046
N-(4-benzylpiperazin-1-yl)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanimine
CID 2322272
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 6878328
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 5410346
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
N-(4-benzylpiperazin-1-yl)-1-(4-methylphenyl)methanimine
CID 726928
1-(2-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 3383332

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
The IUPAC name of N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine (CID 869953) is N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine.
What is the SMILES notation for N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
The canonical SMILES for N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine is Fc1cccc(Cl)c1C=NN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
The InChIKey is XKYIQJRBGVWJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3/c19-17-7-4-8-18(20)16(17)13-21-23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2.
What are the key properties of N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine?
N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine has a molecular weight of 331.82 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine is sourced from PubChem (CID 869953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).