1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

C22H25F3N2O4 — CID 11948901

IUPAC1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2.C2H2O4/c1-16-6-2-3-7-17(16)14-24-10-12-25(13-11-24)15-18-8-4-5-9-19(18)20(21,22)23;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyFJTUYHGOJDFPAB-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.49
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid

1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 11948901) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID11948901
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESCc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2.C2H2O4/c1-16-6-2-3-7-17(16)14-24-10-12-25(13-11-24)15-18-8-4-5-9-19(18)20(21,22)23;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyFJTUYHGOJDFPAB-UHFFFAOYSA-N
XLogP3.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone;oxalic acid
CID 16196329
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 23724275
1-(Propane-1-sulfonyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 653633
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
Ethyl 4-(2,4-difluorobenzyl)-1-piperazinecarboxylate oxalate
CID 2846018
1-Benzyl-4-bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazine
CID 11948878
Oxalic acid;phenyl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 16192578
1-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17365985
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 11948901) is 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is Cc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is FJTUYHGOJDFPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2.C2H2O4/c1-16-6-2-3-7-17(16)14-24-10-12-25(13-11-24)15-18-8-4-5-9-19(18)20(21,22)23;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 438.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 11948901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).