4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

C16H8F4N6O2 — CID 505535

IUPAC4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Oc3c(F)c(F)c(O)c(F)c3F)n2)cc1
InChIInChI=1S/C16H8F4N6O2/c17-8-10(19)13(11(20)9(18)12(8)27)28-16-25-14(22)24-15(26-16)23-7-3-1-6(5-21)2-4-7/h1-4,27H,(H3,22,23,24,25,26)
InChIKeyIUPZKFLFKIXCHR-UHFFFAOYSA-N
MW392.27 g/mol
LogP3.12
Rot. Bonds4

About 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505535) has the molecular formula C16H8F4N6O2 and a molecular weight of 392.27 g/mol. Its IUPAC name is 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505535
Molecular FormulaC16H8F4N6O2
Molecular Weight392.27 g/mol
Exact Mass392.06
IUPAC Name4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)nc(Oc3c(F)c(F)c(O)c(F)c3F)n2)cc1
InChIInChI=1S/C16H8F4N6O2/c17-8-10(19)13(11(20)9(18)12(8)27)28-16-25-14(22)24-15(26-16)23-7-3-1-6(5-21)2-4-7/h1-4,27H,(H3,22,23,24,25,26)
InChIKeyIUPZKFLFKIXCHR-UHFFFAOYSA-N
XLogP3.12
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505535) is 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)nc(Oc3c(F)c(F)c(O)c(F)c3F)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is IUPZKFLFKIXCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N6O2/c17-8-10(19)13(11(20)9(18)12(8)27)28-16-25-14(22)24-15(26-16)23-7-3-1-6(5-21)2-4-7/h1-4,27H,(H3,22,23,24,25,26).
What are the key properties of 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 392.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).