4-(4-aminophenoxy)-3-fluorobenzonitrile

C13H9FN2O — CID 43657217

IUPAC4-(4-aminophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)cc2)c(F)c1
InChIInChI=1S/C13H9FN2O/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1-7H,16H2
InChIKeyDYBCDRAWDMYVAO-UHFFFAOYSA-N
MW228.23 g/mol
LogP3.07
Rot. Bonds2

About 4-(4-aminophenoxy)-3-fluorobenzonitrile

4-(4-aminophenoxy)-3-fluorobenzonitrile (PubChem CID 43657217) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(4-aminophenoxy)-3-fluorobenzonitrile
PubChem CID43657217
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name4-(4-aminophenoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)cc2)c(F)c1
InChIInChI=1S/C13H9FN2O/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1-7H,16H2
InChIKeyDYBCDRAWDMYVAO-UHFFFAOYSA-N
XLogP3.07
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-aminophenoxy)-3-fluorobenzonitrile 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-aminophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(4-aminophenoxy)-3-fluorobenzonitrile (CID 43657217) is 4-(4-aminophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(4-aminophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(4-aminophenoxy)-3-fluorobenzonitrile is N#Cc1ccc(Oc2ccc(N)cc2)c(F)c1.
What is the InChIKey of 4-(4-aminophenoxy)-3-fluorobenzonitrile?
The InChIKey is DYBCDRAWDMYVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-12-7-9(8-15)1-6-13(12)17-11-4-2-10(16)3-5-11/h1-7H,16H2.
What are the key properties of 4-(4-aminophenoxy)-3-fluorobenzonitrile?
4-(4-aminophenoxy)-3-fluorobenzonitrile has a molecular weight of 228.23 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 43657217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).