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

C21H22F4N2O4 — CID 2874133

IUPAC1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20F4N2.C2H2O4/c20-18-8-4-2-6-16(18)14-25-11-9-24(10-12-25)13-15-5-1-3-7-17(15)19(21,22)23;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyUVBNELLYLFOVKC-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.32
Rot. Bonds4

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

1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 2874133) has the molecular formula C21H22F4N2O4 and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID2874133
Molecular FormulaC21H22F4N2O4
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20F4N2.C2H2O4/c20-18-8-4-2-6-16(18)14-25-11-9-24(10-12-25)13-15-5-1-3-7-17(15)19(21,22)23;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyUVBNELLYLFOVKC-UHFFFAOYSA-N
XLogP3.32
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.32
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-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 2874133) is 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is Fc1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is UVBNELLYLFOVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2.C2H2O4/c20-18-8-4-2-6-16(18)14-25-11-9-24(10-12-25)13-15-5-1-3-7-17(15)19(21,22)23;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 442.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 2874133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).