3-chloro-4-fluoro-N-phenylmethoxyaniline

C13H11ClFNO — CID 141235406

IUPAC3-chloro-4-fluoro-N-phenylmethoxyaniline
SMILESFc1ccc(NOCc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClFNO/c14-12-8-11(6-7-13(12)15)16-17-9-10-4-2-1-3-5-10/h1-8,16H,9H2
InChIKeyHXZRCWXBVUKPML-UHFFFAOYSA-N
MW251.69 g/mol
LogP4.02
Rot. Bonds4

About 3-chloro-4-fluoro-N-phenylmethoxyaniline

3-chloro-4-fluoro-N-phenylmethoxyaniline (PubChem CID 141235406) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-phenylmethoxyaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-phenylmethoxyaniline
PubChem CID141235406
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name3-chloro-4-fluoro-N-phenylmethoxyaniline
SMILESFc1ccc(NOCc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClFNO/c14-12-8-11(6-7-13(12)15)16-17-9-10-4-2-1-3-5-10/h1-8,16H,9H2
InChIKeyHXZRCWXBVUKPML-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-4-fluoro-N-phenylmethoxyaniline 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-chloro-4-fluoro-N-phenylmethoxyaniline?
The IUPAC name of 3-chloro-4-fluoro-N-phenylmethoxyaniline (CID 141235406) is 3-chloro-4-fluoro-N-phenylmethoxyaniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-phenylmethoxyaniline?
The canonical SMILES for 3-chloro-4-fluoro-N-phenylmethoxyaniline is Fc1ccc(NOCc2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-phenylmethoxyaniline?
The InChIKey is HXZRCWXBVUKPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c14-12-8-11(6-7-13(12)15)16-17-9-10-4-2-1-3-5-10/h1-8,16H,9H2.
What are the key properties of 3-chloro-4-fluoro-N-phenylmethoxyaniline?
3-chloro-4-fluoro-N-phenylmethoxyaniline has a molecular weight of 251.69 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-phenylmethoxyaniline is sourced from PubChem (CID 141235406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).