3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile

C13H6F8N2O — CID 22065346

IUPAC3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1C#N
InChIInChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-3-1-2-7(4-22)8(9)5-23/h1-3,10H,6H2
InChIKeyRWJHFNCFGGHJSQ-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.98
Rot. Bonds6

About 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile

3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile (PubChem CID 22065346) has the molecular formula C13H6F8N2O and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile
PubChem CID22065346
Molecular FormulaC13H6F8N2O
Molecular Weight358.19 g/mol
Exact Mass358.04
IUPAC Name3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1C#N
InChIInChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-3-1-2-7(4-22)8(9)5-23/h1-3,10H,6H2
InChIKeyRWJHFNCFGGHJSQ-UHFFFAOYSA-N
XLogP3.98
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile (CID 22065346) is 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile is N#Cc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1C#N.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile?
The InChIKey is RWJHFNCFGGHJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F8N2O/c14-10(15)12(18,19)13(20,21)11(16,17)6-24-9-3-1-2-7(4-22)8(9)5-23/h1-3,10H,6H2.
What are the key properties of 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile?
3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile has a molecular weight of 358.19 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 22065346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).