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

C22H22F6N2O4 — CID 17367203

IUPAC1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F6N2.C2H2O4/c21-19(22,23)17-7-3-1-5-15(17)13-27-9-11-28(12-10-27)14-16-6-2-4-8-18(16)20(24,25)26;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyMNBGBGGHOADWDD-UHFFFAOYSA-N
MW492.42 g/mol
LogP4.20
Rot. Bonds4

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

1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 17367203) has the molecular formula C22H22F6N2O4 and a molecular weight of 492.42 g/mol. Its IUPAC name is 1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID17367203
Molecular FormulaC22H22F6N2O4
Molecular Weight492.42 g/mol
Exact Mass492.15
IUPAC Name1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F6N2.C2H2O4/c21-19(22,23)17-7-3-1-5-15(17)13-27-9-11-28(12-10-27)14-16-6-2-4-8-18(16)20(24,25)26;3-1(4)2(5)6/h1-8H,9-14H2;(H,3,4)(H,5,6)
InChIKeyMNBGBGGHOADWDD-UHFFFAOYSA-N
XLogP4.20
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 54.20
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-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 17367203) is 1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is FC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is MNBGBGGHOADWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2.C2H2O4/c21-19(22,23)17-7-3-1-5-15(17)13-27-9-11-28(12-10-27)14-16-6-2-4-8-18(16)20(24,25)26;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-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1,4-bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 492.42 g/mol, XLogP of 4.20, 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-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).