1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid

C21H25FN2O4 — CID 17367256

IUPAC1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccccc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23FN2.C2H2O4/c1-16-5-2-3-7-18(16)15-22-11-9-21(10-12-22)14-17-6-4-8-19(20)13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQHEXTQAVCRKFIX-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.61
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid

1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367256) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
PubChem CID17367256
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1ccccc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23FN2.C2H2O4/c1-16-5-2-3-7-18(16)15-22-11-9-21(10-12-22)14-17-6-4-8-19(20)13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQHEXTQAVCRKFIX-UHFFFAOYSA-N
XLogP2.61
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid (CID 17367256) is 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid is Cc1ccccc1CN1CCN(Cc2cccc(F)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is QHEXTQAVCRKFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2.C2H2O4/c1-16-5-2-3-7-18(16)15-22-11-9-21(10-12-22)14-17-6-4-8-19(20)13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid?
1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 388.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).