(E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine

C19H21BrFN3 — CID 6900545

IUPAC(E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3F)CC2)cc1
InChIInChI=1S/C19H21BrFN3/c1-15-2-4-16(5-3-15)14-23-8-10-24(11-9-23)22-13-17-12-18(20)6-7-19(17)21/h2-7,12-13H,8-11,14H2,1H3/b22-13+
InChIKeyKIQPMMWFSVTJNX-LPYMAVHISA-N
MW390.30 g/mol
LogP4.05
Rot. Bonds4

About (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine

(E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine (PubChem CID 6900545) has the molecular formula C19H21BrFN3 and a molecular weight of 390.30 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
PubChem CID6900545
Molecular FormulaC19H21BrFN3
Molecular Weight390.30 g/mol
Exact Mass389.09
IUPAC Name(E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3F)CC2)cc1
InChIInChI=1S/C19H21BrFN3/c1-15-2-4-16(5-3-15)14-23-8-10-24(11-9-23)22-13-17-12-18(20)6-7-19(17)21/h2-7,12-13H,8-11,14H2,1H3/b22-13+
InChIKeyKIQPMMWFSVTJNX-LPYMAVHISA-N
XLogP4.05
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine (CID 6900545) is (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine is Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3F)CC2)cc1.
What is the InChIKey of (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
The InChIKey is KIQPMMWFSVTJNX-LPYMAVHISA-N. The full InChI is InChI=1S/C19H21BrFN3/c1-15-2-4-16(5-3-15)14-23-8-10-24(11-9-23)22-13-17-12-18(20)6-7-19(17)21/h2-7,12-13H,8-11,14H2,1H3/b22-13+.
What are the key properties of (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine?
(E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine has a molecular weight of 390.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-fluorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine is sourced from PubChem (CID 6900545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).