5-chloro-2-(4-fluorophenyl)-3-methoxyaniline

C13H11ClFNO — CID 90459925

IUPAC5-chloro-2-(4-fluorophenyl)-3-methoxyaniline
SMILESCOc1cc(Cl)cc(N)c1-c1ccc(F)cc1
InChIInChI=1S/C13H11ClFNO/c1-17-12-7-9(14)6-11(16)13(12)8-2-4-10(15)5-3-8/h2-7H,16H2,1H3
InChIKeyDGWXGRKZBXZPDD-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.74
Rot. Bonds2

About 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline

5-chloro-2-(4-fluorophenyl)-3-methoxyaniline (PubChem CID 90459925) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline.

Molecular Properties

Compound Name5-chloro-2-(4-fluorophenyl)-3-methoxyaniline
PubChem CID90459925
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name5-chloro-2-(4-fluorophenyl)-3-methoxyaniline
SMILESCOc1cc(Cl)cc(N)c1-c1ccc(F)cc1
InChIInChI=1S/C13H11ClFNO/c1-17-12-7-9(14)6-11(16)13(12)8-2-4-10(15)5-3-8/h2-7H,16H2,1H3
InChIKeyDGWXGRKZBXZPDD-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline 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 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline?
The IUPAC name of 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline (CID 90459925) is 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline.
What is the SMILES notation for 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline?
The canonical SMILES for 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline is COc1cc(Cl)cc(N)c1-c1ccc(F)cc1.
What is the InChIKey of 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline?
The InChIKey is DGWXGRKZBXZPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-17-12-7-9(14)6-11(16)13(12)8-2-4-10(15)5-3-8/h2-7H,16H2,1H3.
What are the key properties of 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline?
5-chloro-2-(4-fluorophenyl)-3-methoxyaniline has a molecular weight of 251.69 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-fluorophenyl)-3-methoxyaniline is sourced from PubChem (CID 90459925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).