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

C13H15FN2O — CID 23402464

IUPAC(3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine
SMILESC[C@H]1CN(c2cc(F)c3occc3c2)CCN1
InChIInChI=1S/C13H15FN2O/c1-9-8-16(4-3-15-9)11-6-10-2-5-17-13(10)12(14)7-11/h2,5-7,9,15H,3-4,8H2,1H3/t9-/m0/s1
InChIKeyIXKNEPGFAKEGMW-VIFPVBQESA-N
MW234.27 g/mol
LogP2.37
Rot. Bonds1

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

(3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine (PubChem CID 23402464) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine
PubChem CID23402464
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name(3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine
SMILESC[C@H]1CN(c2cc(F)c3occc3c2)CCN1
InChIInChI=1S/C13H15FN2O/c1-9-8-16(4-3-15-9)11-6-10-2-5-17-13(10)12(14)7-11/h2,5-7,9,15H,3-4,8H2,1H3/t9-/m0/s1
InChIKeyIXKNEPGFAKEGMW-VIFPVBQESA-N
XLogP2.37
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine (CID 23402464) is (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine is C[C@H]1CN(c2cc(F)c3occc3c2)CCN1.
What is the InChIKey of (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine?
The InChIKey is IXKNEPGFAKEGMW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-8-16(4-3-15-9)11-6-10-2-5-17-13(10)12(14)7-11/h2,5-7,9,15H,3-4,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine?
(3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine has a molecular weight of 234.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(7-fluoro-1-benzofuran-5-yl)-3-methylpiperazine is sourced from PubChem (CID 23402464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).