2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile

C22H18F3N3 — CID 22366023

IUPAC2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCc1ccccc1C(F)(F)F)(Cc1cnccn1)c1ccccc1
InChIInChI=1S/C22H18F3N3/c23-22(24,25)20-9-5-4-6-17(20)10-11-21(16-26,18-7-2-1-3-8-18)14-19-15-27-12-13-28-19/h1-9,12-13,15H,10-11,14H2
InChIKeyHRVCMXWBNRFYDK-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.13
Rot. Bonds6

About 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile

2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 22366023) has the molecular formula C22H18F3N3 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile
PubChem CID22366023
Molecular FormulaC22H18F3N3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCc1ccccc1C(F)(F)F)(Cc1cnccn1)c1ccccc1
InChIInChI=1S/C22H18F3N3/c23-22(24,25)20-9-5-4-6-17(20)10-11-21(16-26,18-7-2-1-3-8-18)14-19-15-27-12-13-28-19/h1-9,12-13,15H,10-11,14H2
InChIKeyHRVCMXWBNRFYDK-UHFFFAOYSA-N
XLogP5.13
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile (CID 22366023) is 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile is N#CC(CCc1ccccc1C(F)(F)F)(Cc1cnccn1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is HRVCMXWBNRFYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3/c23-22(24,25)20-9-5-4-6-17(20)10-11-21(16-26,18-7-2-1-3-8-18)14-19-15-27-12-13-28-19/h1-9,12-13,15H,10-11,14H2.
What are the key properties of 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile?
2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 381.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 22366023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).