3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile

C15H12FNO2 — CID 172990799

IUPAC3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile
SMILESCOc1ccc(-c2cc(F)cc(C#N)c2)c(OC)c1
InChIInChI=1S/C15H12FNO2/c1-18-13-3-4-14(15(8-13)19-2)11-5-10(9-17)6-12(16)7-11/h3-8H,1-2H3
InChIKeyCWPJVRXPZQZNRY-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.38
Rot. Bonds3

About 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile

3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile (PubChem CID 172990799) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile
PubChem CID172990799
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile
SMILESCOc1ccc(-c2cc(F)cc(C#N)c2)c(OC)c1
InChIInChI=1S/C15H12FNO2/c1-18-13-3-4-14(15(8-13)19-2)11-5-10(9-17)6-12(16)7-11/h3-8H,1-2H3
InChIKeyCWPJVRXPZQZNRY-UHFFFAOYSA-N
XLogP3.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile (CID 172990799) is 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile is COc1ccc(-c2cc(F)cc(C#N)c2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile?
The InChIKey is CWPJVRXPZQZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2/c1-18-13-3-4-14(15(8-13)19-2)11-5-10(9-17)6-12(16)7-11/h3-8H,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile?
3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile has a molecular weight of 257.26 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile is sourced from PubChem (CID 172990799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).