3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile

C12H6F2N2O — CID 107664694

IUPAC3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccnc(F)c2)c(F)c1
InChIInChI=1S/C12H6F2N2O/c13-10-5-8(7-15)1-2-11(10)17-9-3-4-16-12(14)6-9/h1-6H
InChIKeyKSYRQFUKBFZTHQ-UHFFFAOYSA-N
MW232.19 g/mol
LogP3.02
Rot. Bonds2

About 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile

3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile (PubChem CID 107664694) has the molecular formula C12H6F2N2O and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile
PubChem CID107664694
Molecular FormulaC12H6F2N2O
Molecular Weight232.19 g/mol
Exact Mass232.04
IUPAC Name3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccnc(F)c2)c(F)c1
InChIInChI=1S/C12H6F2N2O/c13-10-5-8(7-15)1-2-11(10)17-9-3-4-16-12(14)6-9/h1-6H
InChIKeyKSYRQFUKBFZTHQ-UHFFFAOYSA-N
XLogP3.02
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-2-fluorophenoxy)pyridine-4-carbonitrile
CID 107664811
4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-fluoro-4-[[6-(1-hydroxyethyl)-3-pyridinyl]oxy]benzonitrile
CID 107666140
4-[4-(2-aminoethyl)phenoxy]-3-fluorobenzonitrile
CID 65362371
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(2-fluorophenoxy)pyridine-2-carbonitrile
CID 62936070

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile (CID 107664694) is 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile is N#Cc1ccc(Oc2ccnc(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile?
The InChIKey is KSYRQFUKBFZTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O/c13-10-5-8(7-15)1-2-11(10)17-9-3-4-16-12(14)6-9/h1-6H.
What are the key properties of 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile?
3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile has a molecular weight of 232.19 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-fluoro-4-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 107664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).