3-fluoro-4-piperazin-1-ylbenzonitrile

C11H12FN3 — CID 596113

IUPAC3-fluoro-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyVMOBEAUQUPPPON-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.11
Rot. Bonds1

About 3-fluoro-4-piperazin-1-ylbenzonitrile

3-fluoro-4-piperazin-1-ylbenzonitrile (PubChem CID 596113) has the molecular formula C11H12FN3 and a molecular weight of 205.24 g/mol. Its IUPAC name is 3-fluoro-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-piperazin-1-ylbenzonitrile
PubChem CID596113
Molecular FormulaC11H12FN3
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name3-fluoro-4-piperazin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyVMOBEAUQUPPPON-UHFFFAOYSA-N
XLogP1.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 3-fluoro-4-piperazin-1-ylbenzonitrile (CID 596113) is 3-fluoro-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 3-fluoro-4-piperazin-1-ylbenzonitrile is N#Cc1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-piperazin-1-ylbenzonitrile?
The InChIKey is VMOBEAUQUPPPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2.
What are the key properties of 3-fluoro-4-piperazin-1-ylbenzonitrile?
3-fluoro-4-piperazin-1-ylbenzonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 596113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).