(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine

C21H24F3N3 — CID 6893934

IUPAC(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H24F3N3/c1-16-3-6-19(17(2)13-16)15-26-9-11-27(12-10-26)25-14-18-4-7-20(8-5-18)21(22,23)24/h3-8,13-14H,9-12,15H2,1-2H3/b25-14+
InChIKeySJYUNGYUAQQYNO-AFUMVMLFSA-N
MW375.44 g/mol
LogP4.47
Rot. Bonds4

About (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine

(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 6893934) has the molecular formula C21H24F3N3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID6893934
Molecular FormulaC21H24F3N3
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H24F3N3/c1-16-3-6-19(17(2)13-16)15-26-9-11-27(12-10-26)25-14-18-4-7-20(8-5-18)21(22,23)24/h3-8,13-14H,9-12,15H2,1-2H3/b25-14+
InChIKeySJYUNGYUAQQYNO-AFUMVMLFSA-N
XLogP4.47
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.47
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)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 6893934) is (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine is Cc1ccc(CN2CCN(/N=C/c3ccc(C(F)(F)F)cc3)CC2)c(C)c1.
What is the InChIKey of (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is SJYUNGYUAQQYNO-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H24F3N3/c1-16-3-6-19(17(2)13-16)15-26-9-11-27(12-10-26)25-14-18-4-7-20(8-5-18)21(22,23)24/h3-8,13-14H,9-12,15H2,1-2H3/b25-14+.
What are the key properties of (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 375.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 6893934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).