3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile

C12H5BrClFN2O — CID 114042653

IUPAC3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Oc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C12H5BrClFN2O/c13-7-4-8(14)9(15)5-12(7)18-11-2-1-3-17-10(11)6-16/h1-5H
InChIKeyLKXOYTHBNQUXJC-UHFFFAOYSA-N
MW327.54 g/mol
LogP4.30
Rot. Bonds2

About 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile

3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile (PubChem CID 114042653) has the molecular formula C12H5BrClFN2O and a molecular weight of 327.54 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile
PubChem CID114042653
Molecular FormulaC12H5BrClFN2O
Molecular Weight327.54 g/mol
Exact Mass325.93
IUPAC Name3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Oc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C12H5BrClFN2O/c13-7-4-8(14)9(15)5-12(7)18-11-2-1-3-17-10(11)6-16/h1-5H
InChIKeyLKXOYTHBNQUXJC-UHFFFAOYSA-N
XLogP4.30
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile?
The IUPAC name of 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile (CID 114042653) is 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile?
The canonical SMILES for 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile is N#Cc1ncccc1Oc1cc(F)c(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile?
The InChIKey is LKXOYTHBNQUXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClFN2O/c13-7-4-8(14)9(15)5-12(7)18-11-2-1-3-17-10(11)6-16/h1-5H.
What are the key properties of 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile?
3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile has a molecular weight of 327.54 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-5-fluorophenoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 114042653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).