1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde

C17H19F3N2O3 — CID 159205067

IUPAC1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)c1cc2c(C)c(N3CCNCC3)ccc2o1.O=CC(F)(F)F
InChIInChI=1S/C15H18N2O2.C2HF3O/c1-10-12-9-15(11(2)18)19-14(12)4-3-13(10)17-7-5-16-6-8-17;3-2(4,5)1-6/h3-4,9,16H,5-8H2,1-2H3;1H
InChIKeyKPTVJVDIRZXWKW-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.10
Rot. Bonds2

About 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde

1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde (PubChem CID 159205067) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde
PubChem CID159205067
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)c1cc2c(C)c(N3CCNCC3)ccc2o1.O=CC(F)(F)F
InChIInChI=1S/C15H18N2O2.C2HF3O/c1-10-12-9-15(11(2)18)19-14(12)4-3-13(10)17-7-5-16-6-8-17;3-2(4,5)1-6/h3-4,9,16H,5-8H2,1-2H3;1H
InChIKeyKPTVJVDIRZXWKW-UHFFFAOYSA-N
XLogP3.10
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde (CID 159205067) is 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde is CC(=O)c1cc2c(C)c(N3CCNCC3)ccc2o1.O=CC(F)(F)F.
What is the InChIKey of 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde?
The InChIKey is KPTVJVDIRZXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C2HF3O/c1-10-12-9-15(11(2)18)19-14(12)4-3-13(10)17-7-5-16-6-8-17;3-2(4,5)1-6/h3-4,9,16H,5-8H2,1-2H3;1H.
What are the key properties of 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde?
1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde has a molecular weight of 356.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-piperazin-1-yl-1-benzofuran-2-yl)ethanone;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159205067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).