4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline

C15H13ClFNO2S — CID 79129888

IUPAC4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2cc(Cl)cc3c2OCOC3)cc1F
InChIInChI=1S/C15H13ClFNO2S/c16-11-3-9-6-19-8-20-15(9)10(4-11)7-21-12-1-2-14(18)13(17)5-12/h1-5H,6-8,18H2
InChIKeyIFEYFCCIFRJBEA-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.22
Rot. Bonds3

About 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline (PubChem CID 79129888) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline
PubChem CID79129888
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline
SMILESNc1ccc(SCc2cc(Cl)cc3c2OCOC3)cc1F
InChIInChI=1S/C15H13ClFNO2S/c16-11-3-9-6-19-8-20-15(9)10(4-11)7-21-12-1-2-14(18)13(17)5-12/h1-5H,6-8,18H2
InChIKeyIFEYFCCIFRJBEA-UHFFFAOYSA-N
XLogP4.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline 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-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline (CID 79129888) is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline is Nc1ccc(SCc2cc(Cl)cc3c2OCOC3)cc1F.
What is the InChIKey of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is IFEYFCCIFRJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c16-11-3-9-6-19-8-20-15(9)10(4-11)7-21-12-1-2-14(18)13(17)5-12/h1-5H,6-8,18H2.
What are the key properties of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline?
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline has a molecular weight of 325.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 79129888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).