4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile

C21H18FN3O — CID 75203844

IUPAC4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C21H18FN3O/c1-13-10-14(2)20(15(3)11-13)26-19-9-8-18(22)21(25-19)24-17-6-4-16(12-23)5-7-17/h4-11H,1-3H3,(H,24,25)
InChIKeyOBPWXVDOINXALS-UHFFFAOYSA-N
MW347.39 g/mol
LogP5.55
Rot. Bonds4

About 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile

4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile (PubChem CID 75203844) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
PubChem CID75203844
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C21H18FN3O/c1-13-10-14(2)20(15(3)11-13)26-19-9-8-18(22)21(25-19)24-17-6-4-16(12-23)5-7-17/h4-11H,1-3H3,(H,24,25)
InChIKeyOBPWXVDOINXALS-UHFFFAOYSA-N
XLogP5.55
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile (CID 75203844) is 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile is Cc1cc(C)c(Oc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
The InChIKey is OBPWXVDOINXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-10-14(2)20(15(3)11-13)26-19-9-8-18(22)21(25-19)24-17-6-4-16(12-23)5-7-17/h4-11H,1-3H3,(H,24,25).
What are the key properties of 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile?
4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile has a molecular weight of 347.39 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 75203844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).