4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile

C19H15F8N3O2 — CID 20675264

IUPAC4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2cc(N)ccc2N)cc1
InChIInChI=1S/C19H15F8N3O2/c20-16(21,9-31-13-4-1-11(8-28)2-5-13)18(24,25)19(26,27)17(22,23)10-32-15-7-12(29)3-6-14(15)30/h1-7H,9-10,29-30H2
InChIKeyVKNORTKOTVQUIU-UHFFFAOYSA-N
MW469.33 g/mol
LogP4.72
Rot. Bonds9

About 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile

4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile (PubChem CID 20675264) has the molecular formula C19H15F8N3O2 and a molecular weight of 469.33 g/mol. Its IUPAC name is 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile.

Molecular Properties

Compound Name4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile
PubChem CID20675264
Molecular FormulaC19H15F8N3O2
Molecular Weight469.33 g/mol
Exact Mass469.10
IUPAC Name4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile
SMILESN#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2cc(N)ccc2N)cc1
InChIInChI=1S/C19H15F8N3O2/c20-16(21,9-31-13-4-1-11(8-28)2-5-13)18(24,25)19(26,27)17(22,23)10-32-15-7-12(29)3-6-14(15)30/h1-7H,9-10,29-30H2
InChIKeyVKNORTKOTVQUIU-UHFFFAOYSA-N
XLogP4.72
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-[6-(2,4-dinitrophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzoate
CID 18546635
4-amino-3-[4-(trifluoromethyl)phenoxy]benzonitrile
CID 104712583
4-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzonitrile
CID 43303608
[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
CID 132510517
(2-amino-5-cyanophenyl) hypofluorite
CID 142393314
4-amino(13C)benzonitrile
CID 10080388
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
CID 98041773
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
CID 101497715
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile?
The IUPAC name of 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile (CID 20675264) is 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile.
What is the SMILES notation for 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile?
The canonical SMILES for 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile is N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc2cc(N)ccc2N)cc1.
What is the InChIKey of 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile?
The InChIKey is VKNORTKOTVQUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F8N3O2/c20-16(21,9-31-13-4-1-11(8-28)2-5-13)18(24,25)19(26,27)17(22,23)10-32-15-7-12(29)3-6-14(15)30/h1-7H,9-10,29-30H2.
What are the key properties of 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile?
4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile has a molecular weight of 469.33 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-diaminophenoxy)-2,2,3,3,4,4,5,5-octafluorohexoxy]benzonitrile is sourced from PubChem (CID 20675264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).