3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile

C15H12FNO3 — CID 102817978

IUPAC3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile
SMILESCOc1cc(OC)cc(Oc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C15H12FNO3/c1-18-12-6-13(19-2)8-15(7-12)20-14-4-10(9-17)3-11(16)5-14/h3-8H,1-2H3
InChIKeyQOABEGKBBYJPTK-UHFFFAOYSA-N
MW273.26 g/mol
LogP3.51
Rot. Bonds4

About 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile

3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile (PubChem CID 102817978) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile
PubChem CID102817978
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile
SMILESCOc1cc(OC)cc(Oc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C15H12FNO3/c1-18-12-6-13(19-2)8-15(7-12)20-14-4-10(9-17)3-11(16)5-14/h3-8H,1-2H3
InChIKeyQOABEGKBBYJPTK-UHFFFAOYSA-N
XLogP3.51
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile (CID 102817978) is 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile is COc1cc(OC)cc(Oc2cc(F)cc(C#N)c2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile?
The InChIKey is QOABEGKBBYJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c1-18-12-6-13(19-2)8-15(7-12)20-14-4-10(9-17)3-11(16)5-14/h3-8H,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile?
3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile has a molecular weight of 273.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 102817978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).