(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride

C18H19Cl3FN3 — CID 45045654

IUPAC(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
SMILESCl.Fc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H18Cl2FN3.ClH/c19-16-5-2-1-4-14(16)13-23-8-10-24(11-9-23)22-12-15-17(20)6-3-7-18(15)21;/h1-7,12H,8-11,13H2;1H/b22-12+;
InChIKeyDNOVJXKEASZALY-RSRKELGKSA-N
MW402.73 g/mol
LogP4.71
Rot. Bonds4

About (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride

(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride (PubChem CID 45045654) has the molecular formula C18H19Cl3FN3 and a molecular weight of 402.73 g/mol. Its IUPAC name is (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride.

Molecular Properties

Compound Name(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
PubChem CID45045654
Molecular FormulaC18H19Cl3FN3
Molecular Weight402.73 g/mol
Exact Mass401.06
IUPAC Name(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
SMILESCl.Fc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H18Cl2FN3.ClH/c19-16-5-2-1-4-14(16)13-23-8-10-24(11-9-23)22-12-15-17(20)6-3-7-18(15)21;/h1-7,12H,8-11,13H2;1H/b22-12+;
InChIKeyDNOVJXKEASZALY-RSRKELGKSA-N
XLogP4.71
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 54.71
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
N-(4-benzylpiperazin-1-yl)-1-(2-chloro-6-fluorophenyl)methanimine
CID 869953
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,6-dichlorophenyl)methanimine
CID 5343531
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 6886569
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 5343168
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 6509368
4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride?
The IUPAC name of (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride (CID 45045654) is (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride.
What is the SMILES notation for (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride?
The canonical SMILES for (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride is Cl.Fc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride?
The InChIKey is DNOVJXKEASZALY-RSRKELGKSA-N. The full InChI is InChI=1S/C18H18Cl2FN3.ClH/c19-16-5-2-1-4-14(16)13-23-8-10-24(11-9-23)22-12-15-17(20)6-3-7-18(15)21;/h1-7,12H,8-11,13H2;1H/b22-12+;.
What are the key properties of (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride?
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride has a molecular weight of 402.73 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride is sourced from PubChem (CID 45045654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).