(3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine

C16H21FN2O — CID 23402434

IUPAC(3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine
SMILESCCCC[C@H]1CN(c2cc(F)cc3ccoc23)CCN1
InChIInChI=1S/C16H21FN2O/c1-2-3-4-14-11-19(7-6-18-14)15-10-13(17)9-12-5-8-20-16(12)15/h5,8-10,14,18H,2-4,6-7,11H2,1H3/t14-/m0/s1
InChIKeyIHHSKCADMHZMGZ-AWEZNQCLSA-N
MW276.35 g/mol
LogP3.54
Rot. Bonds4

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

(3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine (PubChem CID 23402434) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine.

Molecular Properties

Compound Name(3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine
PubChem CID23402434
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine
SMILESCCCC[C@H]1CN(c2cc(F)cc3ccoc23)CCN1
InChIInChI=1S/C16H21FN2O/c1-2-3-4-14-11-19(7-6-18-14)15-10-13(17)9-12-5-8-20-16(12)15/h5,8-10,14,18H,2-4,6-7,11H2,1H3/t14-/m0/s1
InChIKeyIHHSKCADMHZMGZ-AWEZNQCLSA-N
XLogP3.54
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine?
The IUPAC name of (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine (CID 23402434) is (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine.
What is the SMILES notation for (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine?
The canonical SMILES for (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine is CCCC[C@H]1CN(c2cc(F)cc3ccoc23)CCN1.
What is the InChIKey of (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine?
The InChIKey is IHHSKCADMHZMGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-2-3-4-14-11-19(7-6-18-14)15-10-13(17)9-12-5-8-20-16(12)15/h5,8-10,14,18H,2-4,6-7,11H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine?
(3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine has a molecular weight of 276.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-1-(5-fluoro-1-benzofuran-7-yl)piperazine is sourced from PubChem (CID 23402434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).