1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid

C22H25F3N2O5 — CID 2977948

IUPAC1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid
SMILESFC(F)(F)c1cccc(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2O.C2H2O4/c21-20(22,23)18-7-4-8-19(15-18)26-14-13-24-9-11-25(12-10-24)16-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,15H,9-14,16H2;(H,3,4)(H,5,6)
InChIKeyFONLYMVVYMUQOR-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.06
Rot. Bonds6

About 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid

1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid (PubChem CID 2977948) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid
PubChem CID2977948
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid
SMILESFC(F)(F)c1cccc(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H23F3N2O.C2H2O4/c21-20(22,23)18-7-4-8-19(15-18)26-14-13-24-9-11-25(12-10-24)16-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,15H,9-14,16H2;(H,3,4)(H,5,6)
InChIKeyFONLYMVVYMUQOR-UHFFFAOYSA-N
XLogP3.06
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid (CID 2977948) is 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid is FC(F)(F)c1cccc(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid?
The InChIKey is FONLYMVVYMUQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O.C2H2O4/c21-20(22,23)18-7-4-8-19(15-18)26-14-13-24-9-11-25(12-10-24)16-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,15H,9-14,16H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid?
1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid has a molecular weight of 454.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2977948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).