2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile

C18H12FN3O — CID 142408444

IUPAC2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1
InChIInChI=1S/C18H12FN3O/c1-23-15-6-4-12(5-7-15)17-10-21-11-18(22-17)13-2-3-14(9-20)16(19)8-13/h2-8,10-11H,1H3
InChIKeyRBRCBCUBYIDWOF-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.83
Rot. Bonds3

About 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile

2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile (PubChem CID 142408444) has the molecular formula C18H12FN3O and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile
PubChem CID142408444
Molecular FormulaC18H12FN3O
Molecular Weight305.31 g/mol
Exact Mass305.10
IUPAC Name2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile
SMILESCOc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1
InChIInChI=1S/C18H12FN3O/c1-23-15-6-4-12(5-7-15)17-10-21-11-18(22-17)13-2-3-14(9-20)16(19)8-13/h2-8,10-11H,1H3
InChIKeyRBRCBCUBYIDWOF-UHFFFAOYSA-N
XLogP3.83
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile (CID 142408444) is 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile is COc1ccc(-c2cncc(-c3ccc(C#N)c(F)c3)n2)cc1.
What is the InChIKey of 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile?
The InChIKey is RBRCBCUBYIDWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O/c1-23-15-6-4-12(5-7-15)17-10-21-11-18(22-17)13-2-3-14(9-20)16(19)8-13/h2-8,10-11H,1H3.
What are the key properties of 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile?
2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile has a molecular weight of 305.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(4-methoxyphenyl)pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 142408444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).