3-(3,5-difluorophenoxy)-5-methylaniline

C13H11F2NO — CID 112648476

IUPAC3-(3,5-difluorophenoxy)-5-methylaniline
SMILESCc1cc(N)cc(Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C13H11F2NO/c1-8-2-11(16)7-12(3-8)17-13-5-9(14)4-10(15)6-13/h2-7H,16H2,1H3
InChIKeyBLUYGAVUTPGOJJ-UHFFFAOYSA-N
MW235.23 g/mol
LogP3.65
Rot. Bonds2

About 3-(3,5-difluorophenoxy)-5-methylaniline

3-(3,5-difluorophenoxy)-5-methylaniline (PubChem CID 112648476) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-5-methylaniline.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-5-methylaniline
PubChem CID112648476
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name3-(3,5-difluorophenoxy)-5-methylaniline
SMILESCc1cc(N)cc(Oc2cc(F)cc(F)c2)c1
InChIInChI=1S/C13H11F2NO/c1-8-2-11(16)7-12(3-8)17-13-5-9(14)4-10(15)6-13/h2-7H,16H2,1H3
InChIKeyBLUYGAVUTPGOJJ-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,5-difluorophenoxy)-5-methylaniline 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-(3,5-difluorophenoxy)-5-methylaniline?
The IUPAC name of 3-(3,5-difluorophenoxy)-5-methylaniline (CID 112648476) is 3-(3,5-difluorophenoxy)-5-methylaniline.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-5-methylaniline?
The canonical SMILES for 3-(3,5-difluorophenoxy)-5-methylaniline is Cc1cc(N)cc(Oc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-(3,5-difluorophenoxy)-5-methylaniline?
The InChIKey is BLUYGAVUTPGOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-8-2-11(16)7-12(3-8)17-13-5-9(14)4-10(15)6-13/h2-7H,16H2,1H3.
What are the key properties of 3-(3,5-difluorophenoxy)-5-methylaniline?
3-(3,5-difluorophenoxy)-5-methylaniline has a molecular weight of 235.23 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-5-methylaniline is sourced from PubChem (CID 112648476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).