3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile

C13H9FN2O — CID 102818187

IUPAC3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ncccc1Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H9FN2O/c1-9-13(3-2-4-16-9)17-12-6-10(8-15)5-11(14)7-12/h2-7H,1H3
InChIKeyLPFIOXUZVBOSHF-UHFFFAOYSA-N
MW228.23 g/mol
LogP3.19
Rot. Bonds2

About 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile

3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile (PubChem CID 102818187) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
PubChem CID102818187
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
SMILESCc1ncccc1Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H9FN2O/c1-9-13(3-2-4-16-9)17-12-6-10(8-15)5-11(14)7-12/h2-7H,1H3
InChIKeyLPFIOXUZVBOSHF-UHFFFAOYSA-N
XLogP3.19
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile (CID 102818187) is 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile is Cc1ncccc1Oc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile?
The InChIKey is LPFIOXUZVBOSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c1-9-13(3-2-4-16-9)17-12-6-10(8-15)5-11(14)7-12/h2-7H,1H3.
What are the key properties of 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile?
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile has a molecular weight of 228.23 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 102818187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).