2-fluoro-6-(4-propoxyanilino)benzonitrile

C16H15FN2O — CID 79513492

IUPAC2-fluoro-6-(4-propoxyanilino)benzonitrile
SMILESCCCOc1ccc(Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C16H15FN2O/c1-2-10-20-13-8-6-12(7-9-13)19-16-5-3-4-15(17)14(16)11-18/h3-9,19H,2,10H2,1H3
InChIKeyNUEXVBJGOKUMOS-UHFFFAOYSA-N
MW270.31 g/mol
LogP4.23
Rot. Bonds5

About 2-fluoro-6-(4-propoxyanilino)benzonitrile

2-fluoro-6-(4-propoxyanilino)benzonitrile (PubChem CID 79513492) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-fluoro-6-(4-propoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-propoxyanilino)benzonitrile
PubChem CID79513492
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-fluoro-6-(4-propoxyanilino)benzonitrile
SMILESCCCOc1ccc(Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C16H15FN2O/c1-2-10-20-13-8-6-12(7-9-13)19-16-5-3-4-15(17)14(16)11-18/h3-9,19H,2,10H2,1H3
InChIKeyNUEXVBJGOKUMOS-UHFFFAOYSA-N
XLogP4.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-propoxyanilino)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-propoxyanilino)benzonitrile (CID 79513492) is 2-fluoro-6-(4-propoxyanilino)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-propoxyanilino)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-propoxyanilino)benzonitrile is CCCOc1ccc(Nc2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-(4-propoxyanilino)benzonitrile?
The InChIKey is NUEXVBJGOKUMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-2-10-20-13-8-6-12(7-9-13)19-16-5-3-4-15(17)14(16)11-18/h3-9,19H,2,10H2,1H3.
What are the key properties of 2-fluoro-6-(4-propoxyanilino)benzonitrile?
2-fluoro-6-(4-propoxyanilino)benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-propoxyanilino)benzonitrile is sourced from PubChem (CID 79513492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).