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

C21H29F3N2O4 — CID 2879928

IUPAC1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27F3N2.C2H2O4/c20-19(21,22)18-10-6-5-7-16(18)15-23-11-13-24(14-12-23)17-8-3-1-2-4-9-17;3-1(4)2(5)6/h5-7,10,17H,1-4,8-9,11-15H2;(H,3,4)(H,5,6)
InChIKeyGBTQSZDUJBHYHX-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.70
Rot. Bonds3

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

1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (PubChem CID 2879928) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
PubChem CID2879928
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
SMILESFC(F)(F)c1ccccc1CN1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27F3N2.C2H2O4/c20-19(21,22)18-10-6-5-7-16(18)15-23-11-13-24(14-12-23)17-8-3-1-2-4-9-17;3-1(4)2(5)6/h5-7,10,17H,1-4,8-9,11-15H2;(H,3,4)(H,5,6)
InChIKeyGBTQSZDUJBHYHX-UHFFFAOYSA-N
XLogP3.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.70
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-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The IUPAC name of 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid (CID 2879928) is 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The canonical SMILES for 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is FC(F)(F)c1ccccc1CN1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
The InChIKey is GBTQSZDUJBHYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2.C2H2O4/c20-19(21,22)18-10-6-5-7-16(18)15-23-11-13-24(14-12-23)17-8-3-1-2-4-9-17;3-1(4)2(5)6/h5-7,10,17H,1-4,8-9,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid?
1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid has a molecular weight of 430.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid is sourced from PubChem (CID 2879928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).