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

C13H14ClFN2O — CID 23402400

IUPAC(3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine
SMILESC[C@H]1CN(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/t8-/m0/s1
InChIKeyJUGFMQAOTNOTCW-QMMMGPOBSA-N
MW268.72 g/mol
LogP3.02
Rot. Bonds1

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

(3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine (PubChem CID 23402400) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine
PubChem CID23402400
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name(3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine
SMILESC[C@H]1CN(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/t8-/m0/s1
InChIKeyJUGFMQAOTNOTCW-QMMMGPOBSA-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 (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine (CID 23402400) is (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine is C[C@H]1CN(c2c(Cl)c(F)cc3ccoc23)CCN1.
What is the InChIKey of (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
The InChIKey is JUGFMQAOTNOTCW-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine?
(3S)-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 (3S)-1-(6-chloro-5-fluoro-1-benzofuran-7-yl)-3-methylpiperazine is sourced from PubChem (CID 23402400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).