4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

C22H24ClFN2O2 — CID 14198563

IUPAC4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2.ClH/c23-19-8-6-17(7-9-19)21(26)5-2-11-24-12-14-25(15-13-24)20-4-1-3-18-10-16-27-22(18)20;/h1,3-4,6-10,16H,2,5,11-15H2;1H
InChIKeyXCQYMLNLHMTUBD-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.78
Rot. Bonds6

About 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 14198563) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID14198563
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2.ClH/c23-19-8-6-17(7-9-19)21(26)5-2-11-24-12-14-25(15-13-24)20-4-1-3-18-10-16-27-22(18)20;/h1,3-4,6-10,16H,2,5,11-15H2;1H
InChIKeyXCQYMLNLHMTUBD-UHFFFAOYSA-N
XLogP4.78
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 14198563) is 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is Cl.O=C(CCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is XCQYMLNLHMTUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2.ClH/c23-19-8-6-17(7-9-19)21(26)5-2-11-24-12-14-25(15-13-24)20-4-1-3-18-10-16-27-22(18)20;/h1,3-4,6-10,16H,2,5,11-15H2;1H.
What are the key properties of 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzofuran-7-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 14198563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).