3-(3-ethoxyphenoxy)-5-fluorobenzonitrile

C15H12FNO2 — CID 102818095

IUPAC3-(3-ethoxyphenoxy)-5-fluorobenzonitrile
SMILESCCOc1cccc(Oc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C15H12FNO2/c1-2-18-13-4-3-5-14(9-13)19-15-7-11(10-17)6-12(16)8-15/h3-9H,2H2,1H3
InChIKeySSEJMDFVRFCDID-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.89
Rot. Bonds4

About 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile

3-(3-ethoxyphenoxy)-5-fluorobenzonitrile (PubChem CID 102818095) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3-ethoxyphenoxy)-5-fluorobenzonitrile
PubChem CID102818095
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name3-(3-ethoxyphenoxy)-5-fluorobenzonitrile
SMILESCCOc1cccc(Oc2cc(F)cc(C#N)c2)c1
InChIInChI=1S/C15H12FNO2/c1-2-18-13-4-3-5-14(9-13)19-15-7-11(10-17)6-12(16)8-15/h3-9H,2H2,1H3
InChIKeySSEJMDFVRFCDID-UHFFFAOYSA-N
XLogP3.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Dimethoxystilbene
CID 5316874
Cis-3,5-Dimethoxystilbene
CID 13556468
1-(Cyanomethyl)-3,5-dimethoxybenzene
CID 29482
2,6-Dimethoxybenzonitrile
CID 85648
1-[(Z)-2-(4-fluorophenyl)ethenyl]-3,5-dimethoxybenzene
CID 11230651
1-[(Z)-2-(4-butoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 11243890
1-[(E)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 11300595
1-[(E)-2-(4-butoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 11358876
1-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethoxybenzene
CID 11414230
1-[(Z)-2-(4-ethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 11482995
2-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11715659
2-Methoxy-4-(m-tolyloxy)benzonitrile
CID 44565104

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile?
The IUPAC name of 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile (CID 102818095) is 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile is CCOc1cccc(Oc2cc(F)cc(C#N)c2)c1.
What is the InChIKey of 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile?
The InChIKey is SSEJMDFVRFCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2/c1-2-18-13-4-3-5-14(9-13)19-15-7-11(10-17)6-12(16)8-15/h3-9H,2H2,1H3.
What are the key properties of 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile?
3-(3-ethoxyphenoxy)-5-fluorobenzonitrile has a molecular weight of 257.26 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 102818095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).