2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile

C12H14FN3O — CID 171779946

IUPAC2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile
SMILESCOc1cc(F)c(C#N)c(N2CCNCC2)c1
InChIInChI=1S/C12H14FN3O/c1-17-9-6-11(13)10(8-14)12(7-9)16-4-2-15-3-5-16/h6-7,15H,2-5H2,1H3
InChIKeyUPTDXRPVKOFHPL-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.12
Rot. Bonds2

About 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile

2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile (PubChem CID 171779946) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile
PubChem CID171779946
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile
SMILESCOc1cc(F)c(C#N)c(N2CCNCC2)c1
InChIInChI=1S/C12H14FN3O/c1-17-9-6-11(13)10(8-14)12(7-9)16-4-2-15-3-5-16/h6-7,15H,2-5H2,1H3
InChIKeyUPTDXRPVKOFHPL-UHFFFAOYSA-N
XLogP1.12
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile (CID 171779946) is 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile is COc1cc(F)c(C#N)c(N2CCNCC2)c1.
What is the InChIKey of 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile?
The InChIKey is UPTDXRPVKOFHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-17-9-6-11(13)10(8-14)12(7-9)16-4-2-15-3-5-16/h6-7,15H,2-5H2,1H3.
What are the key properties of 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile?
2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile has a molecular weight of 235.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 171779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).