4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile

C13H10FN3 — CID 166100346

IUPAC4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile
SMILESCc1cnc(Cc2cc(F)ccc2C#N)cn1
InChIInChI=1S/C13H10FN3/c1-9-7-17-13(8-16-9)5-11-4-12(14)3-2-10(11)6-15/h2-4,7-8H,5H2,1H3
InChIKeyDTXLOJKEEZMWEM-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.39
Rot. Bonds2

About 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile

4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile (PubChem CID 166100346) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile
PubChem CID166100346
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile
SMILESCc1cnc(Cc2cc(F)ccc2C#N)cn1
InChIInChI=1S/C13H10FN3/c1-9-7-17-13(8-16-9)5-11-4-12(14)3-2-10(11)6-15/h2-4,7-8H,5H2,1H3
InChIKeyDTXLOJKEEZMWEM-UHFFFAOYSA-N
XLogP2.39
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile (CID 166100346) is 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile is Cc1cnc(Cc2cc(F)ccc2C#N)cn1.
What is the InChIKey of 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile?
The InChIKey is DTXLOJKEEZMWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c1-9-7-17-13(8-16-9)5-11-4-12(14)3-2-10(11)6-15/h2-4,7-8H,5H2,1H3.
What are the key properties of 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile?
4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile has a molecular weight of 227.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methylpyrazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 166100346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).