1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine

C13H14ClFN2O — CID 22277285

IUPAC1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine
SMILESCC1CN(c2c(Cl)c(F)cc3ccoc23)CCN1
InChIInChI=1S/C13H14ClFN2O/c1-8-7-17(4-3-16-8)12-11(14)10(15)6-9-2-5-18-13(9)12/h2,5-6,8,16H,3-4,7H2,1H3
InChIKeyJUGFMQAOTNOTCW-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.02
Rot. Bonds1

About 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine

1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine (PubChem CID 22277285) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine
PubChem CID22277285
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine
SMILESCC1CN(c2c(Cl)c(F)cc3ccoc23)CCN1
InChIInChI=1S/C13H14ClFN2O/c1-8-7-17(4-3-16-8)12-11(14)10(15)6-9-2-5-18-13(9)12/h2,5-6,8,16H,3-4,7H2,1H3
InChIKeyJUGFMQAOTNOTCW-UHFFFAOYSA-N
XLogP3.02
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
The IUPAC name of 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine (CID 22277285) is 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine.
What is the SMILES notation for 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
The canonical SMILES for 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine is CC1CN(c2c(Cl)c(F)cc3ccoc23)CCN1.
What is the InChIKey of 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
The InChIKey is JUGFMQAOTNOTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c1-8-7-17(4-3-16-8)12-11(14)10(15)6-9-2-5-18-13(9)12/h2,5-6,8,16H,3-4,7H2,1H3.
What are the key properties of 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine has a molecular weight of 268.72 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine is sourced from PubChem (CID 22277285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).