2-[4-(trifluoromethyl)phenyl]hexanenitrile

C13H14F3N — CID 56604812

IUPAC2-[4-(trifluoromethyl)phenyl]hexanenitrile
SMILESCCCCC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N/c1-2-3-4-11(9-17)10-5-7-12(8-6-10)13(14,15)16/h5-8,11H,2-4H2,1H3
InChIKeyJFZLSJATUYOYEI-UHFFFAOYSA-N
MW241.26 g/mol
LogP4.50
Rot. Bonds4

About 2-[4-(trifluoromethyl)phenyl]hexanenitrile

2-[4-(trifluoromethyl)phenyl]hexanenitrile (PubChem CID 56604812) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]hexanenitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]hexanenitrile
PubChem CID56604812
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-[4-(trifluoromethyl)phenyl]hexanenitrile
SMILESCCCCC(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N/c1-2-3-4-11(9-17)10-5-7-12(8-6-10)13(14,15)16/h5-8,11H,2-4H2,1H3
InChIKeyJFZLSJATUYOYEI-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]hexanenitrile?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]hexanenitrile (CID 56604812) is 2-[4-(trifluoromethyl)phenyl]hexanenitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]hexanenitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]hexanenitrile is CCCCC(C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]hexanenitrile?
The InChIKey is JFZLSJATUYOYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-2-3-4-11(9-17)10-5-7-12(8-6-10)13(14,15)16/h5-8,11H,2-4H2,1H3.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]hexanenitrile?
2-[4-(trifluoromethyl)phenyl]hexanenitrile has a molecular weight of 241.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]hexanenitrile is sourced from PubChem (CID 56604812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).