2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile

C17H15ClF3N3 — CID 23165528

IUPAC2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile
SMILESN#CC(CCCC(F)(F)F)(Cc1cnccn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF3N3/c18-14-4-2-13(3-5-14)16(12-22,6-1-7-17(19,20)21)10-15-11-23-8-9-24-15/h2-5,8-9,11H,1,6-7,10H2
InChIKeyMQBDNNUXVUSYEG-UHFFFAOYSA-N
MW353.78 g/mol
LogP4.87
Rot. Bonds6

About 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile

2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile (PubChem CID 23165528) has the molecular formula C17H15ClF3N3 and a molecular weight of 353.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile
PubChem CID23165528
Molecular FormulaC17H15ClF3N3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile
SMILESN#CC(CCCC(F)(F)F)(Cc1cnccn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF3N3/c18-14-4-2-13(3-5-14)16(12-22,6-1-7-17(19,20)21)10-15-11-23-8-9-24-15/h2-5,8-9,11H,1,6-7,10H2
InChIKeyMQBDNNUXVUSYEG-UHFFFAOYSA-N
XLogP4.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile (CID 23165528) is 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile is N#CC(CCCC(F)(F)F)(Cc1cnccn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile?
The InChIKey is MQBDNNUXVUSYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3/c18-14-4-2-13(3-5-14)16(12-22,6-1-7-17(19,20)21)10-15-11-23-8-9-24-15/h2-5,8-9,11H,1,6-7,10H2.
What are the key properties of 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile?
2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile has a molecular weight of 353.78 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile is sourced from PubChem (CID 23165528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).