oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine

C15H15F3N2O5 — CID 22277261

IUPACoxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine
SMILESCc1coc2c(N3CCNCC3)c(F)c(F)c(F)c12.O=C(O)C(=O)O
InChIInChI=1S/C13H13F3N2O.C2H2O4/c1-7-6-19-13-8(7)9(14)10(15)11(16)12(13)18-4-2-17-3-5-18;3-1(4)2(5)6/h6,17H,2-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIIRDODUFFIJHH-UHFFFAOYSA-N
MW360.29 g/mol
LogP1.72
Rot. Bonds1

About oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine

oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine (PubChem CID 22277261) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine.

Molecular Properties

Compound Nameoxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine
PubChem CID22277261
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Nameoxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine
SMILESCc1coc2c(N3CCNCC3)c(F)c(F)c(F)c12.O=C(O)C(=O)O
InChIInChI=1S/C13H13F3N2O.C2H2O4/c1-7-6-19-13-8(7)9(14)10(15)11(16)12(13)18-4-2-17-3-5-18;3-1(4)2(5)6/h6,17H,2-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIIRDODUFFIJHH-UHFFFAOYSA-N
XLogP1.72
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine?
The IUPAC name of oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine (CID 22277261) is oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine.
What is the SMILES notation for oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine?
The canonical SMILES for oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine is Cc1coc2c(N3CCNCC3)c(F)c(F)c(F)c12.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine?
The InChIKey is BIIRDODUFFIJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O.C2H2O4/c1-7-6-19-13-8(7)9(14)10(15)11(16)12(13)18-4-2-17-3-5-18;3-1(4)2(5)6/h6,17H,2-5H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine?
oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine has a molecular weight of 360.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(4,5,6-trifluoro-3-methyl-1-benzofuran-7-yl)piperazine is sourced from PubChem (CID 22277261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).