3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile

C15H16FN3O2 — CID 56800741

IUPAC3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CCOC3=O)CC2)c(F)c1
InChIInChI=1S/C15H16FN3O2/c16-12-9-11(10-17)1-2-13(12)18-4-6-19(7-5-18)14-3-8-21-15(14)20/h1-2,9,14H,3-8H2
InChIKeyXWMJYYCWNWISEB-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.13
Rot. Bonds2

About 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile (PubChem CID 56800741) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
PubChem CID56800741
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C3CCOC3=O)CC2)c(F)c1
InChIInChI=1S/C15H16FN3O2/c16-12-9-11(10-17)1-2-13(12)18-4-6-19(7-5-18)14-3-8-21-15(14)20/h1-2,9,14H,3-8H2
InChIKeyXWMJYYCWNWISEB-UHFFFAOYSA-N
XLogP1.13
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile (CID 56800741) is 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C3CCOC3=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile?
The InChIKey is XWMJYYCWNWISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-12-9-11(10-17)1-2-13(12)18-4-6-19(7-5-18)14-3-8-21-15(14)20/h1-2,9,14H,3-8H2.
What are the key properties of 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile has a molecular weight of 289.31 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 56800741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).