4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile

C13H6BrClFNO — CID 55180064

IUPAC4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2F)c(Cl)c1
InChIInChI=1S/C13H6BrClFNO/c14-9-2-4-13(11(16)6-9)18-12-3-1-8(7-17)5-10(12)15/h1-6H
InChIKeyXCDORQQCPZDDJN-UHFFFAOYSA-N
MW326.55 g/mol
LogP4.91
Rot. Bonds2

About 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile

4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile (PubChem CID 55180064) has the molecular formula C13H6BrClFNO and a molecular weight of 326.55 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
PubChem CID55180064
Molecular FormulaC13H6BrClFNO
Molecular Weight326.55 g/mol
Exact Mass324.93
IUPAC Name4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(Br)cc2F)c(Cl)c1
InChIInChI=1S/C13H6BrClFNO/c14-9-2-4-13(11(16)6-9)18-12-3-1-8(7-17)5-10(12)15/h1-6H
InChIKeyXCDORQQCPZDDJN-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile 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 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile (CID 55180064) is 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile is N#Cc1ccc(Oc2ccc(Br)cc2F)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile?
The InChIKey is XCDORQQCPZDDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFNO/c14-9-2-4-13(11(16)6-9)18-12-3-1-8(7-17)5-10(12)15/h1-6H.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile?
4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile has a molecular weight of 326.55 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)-3-chlorobenzonitrile is sourced from PubChem (CID 55180064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).