2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile

C20H15ClFN3 — CID 23165532

IUPAC2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile
SMILESN#CC(Cc1cccc(Cl)c1)(Cc1cnccn1)c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN3/c21-17-3-1-2-15(10-17)11-20(14-23,12-19-13-24-8-9-25-19)16-4-6-18(22)7-5-16/h1-10,13H,11-12H2
InChIKeyUZDYNFLWUFGTRU-UHFFFAOYSA-N
MW351.81 g/mol
LogP4.52
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile

2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile (PubChem CID 23165532) has the molecular formula C20H15ClFN3 and a molecular weight of 351.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile
PubChem CID23165532
Molecular FormulaC20H15ClFN3
Molecular Weight351.81 g/mol
Exact Mass351.09
IUPAC Name2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile
SMILESN#CC(Cc1cccc(Cl)c1)(Cc1cnccn1)c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN3/c21-17-3-1-2-15(10-17)11-20(14-23,12-19-13-24-8-9-25-19)16-4-6-18(22)7-5-16/h1-10,13H,11-12H2
InChIKeyUZDYNFLWUFGTRU-UHFFFAOYSA-N
XLogP4.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile (CID 23165532) is 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile is N#CC(Cc1cccc(Cl)c1)(Cc1cnccn1)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile?
The InChIKey is UZDYNFLWUFGTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3/c21-17-3-1-2-15(10-17)11-20(14-23,12-19-13-24-8-9-25-19)16-4-6-18(22)7-5-16/h1-10,13H,11-12H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile?
2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile has a molecular weight of 351.81 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile is sourced from PubChem (CID 23165532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).