1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid

C20H22F2N2O4 — CID 17367304

IUPAC1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H20F2N2.C2H2O4/c19-17-7-3-1-5-15(17)13-21-9-11-22(12-10-21)14-16-6-2-4-8-18(16)20;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyBSTHKKYIIJBMKE-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.44
Rot. Bonds4

About 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid

1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 17367304) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID17367304
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H20F2N2.C2H2O4/c19-17-7-3-1-5-15(17)13-21-9-11-22(12-10-21)14-16-6-2-4-8-18(16)20;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyBSTHKKYIIJBMKE-UHFFFAOYSA-N
XLogP2.44
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.44
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 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid (CID 17367304) is 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid is Fc1ccccc1CN1CCN(Cc2ccccc2F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is BSTHKKYIIJBMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2.C2H2O4/c19-17-7-3-1-5-15(17)13-21-9-11-22(12-10-21)14-16-6-2-4-8-18(16)20;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid?
1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 392.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).