4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile

C15H5F5N2O — CID 102581377

IUPAC4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1C#N
InChIInChI=1S/C15H5F5N2O/c16-11-10(12(17)14(19)15(20)13(11)18)6-23-9-2-1-7(4-21)8(3-9)5-22/h1-3H,6H2
InChIKeyDEIIPYNNRTVXQM-UHFFFAOYSA-N
MW324.21 g/mol
LogP3.70
Rot. Bonds3

About 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile

4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile (PubChem CID 102581377) has the molecular formula C15H5F5N2O and a molecular weight of 324.21 g/mol. Its IUPAC name is 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile
PubChem CID102581377
Molecular FormulaC15H5F5N2O
Molecular Weight324.21 g/mol
Exact Mass324.03
IUPAC Name4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1C#N
InChIInChI=1S/C15H5F5N2O/c16-11-10(12(17)14(19)15(20)13(11)18)6-23-9-2-1-7(4-21)8(3-9)5-22/h1-3H,6H2
InChIKeyDEIIPYNNRTVXQM-UHFFFAOYSA-N
XLogP3.70
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxynaphthalen-1-yl)methoxy]benzene-1,2-dicarbonitrile
CID 71367616
1,2,3,4,5-pentafluoro-6-[[4-[4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenoxy]phenoxy]methyl]benzene
CID 141088240
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
CID 4197247
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
2-chloro-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 102724091
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
2-fluoro-4-(1,3-thiazol-4-ylmethoxy)benzonitrile
CID 78952690
2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzonitrile
CID 102724027
2-chloro-4-[(3,4-difluorophenyl)methoxy]benzonitrile
CID 102674498

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile (CID 102581377) is 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(OCc2c(F)c(F)c(F)c(F)c2F)cc1C#N.
What is the InChIKey of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile?
The InChIKey is DEIIPYNNRTVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F5N2O/c16-11-10(12(17)14(19)15(20)13(11)18)6-23-9-2-1-7(4-21)8(3-9)5-22/h1-3H,6H2.
What are the key properties of 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile?
4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile has a molecular weight of 324.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 102581377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).