4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile

C21H17ClFN3 — CID 23165529

IUPAC4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile
SMILESN#CC(CCc1ccc(Cl)cc1)(Cc1cnccn1)c1cccc(F)c1
InChIInChI=1S/C21H17ClFN3/c22-18-6-4-16(5-7-18)8-9-21(15-24,13-20-14-25-10-11-26-20)17-2-1-3-19(23)12-17/h1-7,10-12,14H,8-9,13H2
InChIKeyNLKGVTJJLQIXNU-UHFFFAOYSA-N
MW365.84 g/mol
LogP4.91
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile

4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile (PubChem CID 23165529) has the molecular formula C21H17ClFN3 and a molecular weight of 365.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile
PubChem CID23165529
Molecular FormulaC21H17ClFN3
Molecular Weight365.84 g/mol
Exact Mass365.11
IUPAC Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile
SMILESN#CC(CCc1ccc(Cl)cc1)(Cc1cnccn1)c1cccc(F)c1
InChIInChI=1S/C21H17ClFN3/c22-18-6-4-16(5-7-18)8-9-21(15-24,13-20-14-25-10-11-26-20)17-2-1-3-19(23)12-17/h1-7,10-12,14H,8-9,13H2
InChIKeyNLKGVTJJLQIXNU-UHFFFAOYSA-N
XLogP4.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile (CID 23165529) is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile is N#CC(CCc1ccc(Cl)cc1)(Cc1cnccn1)c1cccc(F)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile?
The InChIKey is NLKGVTJJLQIXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3/c22-18-6-4-16(5-7-18)8-9-21(15-24,13-20-14-25-10-11-26-20)17-2-1-3-19(23)12-17/h1-7,10-12,14H,8-9,13H2.
What are the key properties of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile?
4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile has a molecular weight of 365.84 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile is sourced from PubChem (CID 23165529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).