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

C20H27F3N2O4 — CID 17366788

IUPAC1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(C2CCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25F3N2.C2H2O4/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,9,16H,1-3,7-8,10-14H2;(H,3,4)(H,5,6)
InChIKeyDBKGSNDXSIGWRL-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.31
Rot. Bonds3

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

1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 17366788) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID17366788
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(C2CCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25F3N2.C2H2O4/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,9,16H,1-3,7-8,10-14H2;(H,3,4)(H,5,6)
InChIKeyDBKGSNDXSIGWRL-UHFFFAOYSA-N
XLogP3.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.31
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-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 17366788) is 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is FC(F)(F)c1ccccc1CN1CCN(C2CCCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is DBKGSNDXSIGWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2.C2H2O4/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,9,16H,1-3,7-8,10-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 416.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).