3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline

C13H10ClF2NS — CID 114849718

IUPAC3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)cc(SCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H10ClF2NS/c14-9-2-1-8(13(16)3-9)7-18-12-5-10(15)4-11(17)6-12/h1-6H,7,17H2
InChIKeyWUIJVNSLNHHXAF-UHFFFAOYSA-N
MW285.75 g/mol
LogP4.49
Rot. Bonds3

About 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline

3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline (PubChem CID 114849718) has the molecular formula C13H10ClF2NS and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
PubChem CID114849718
Molecular FormulaC13H10ClF2NS
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)cc(SCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C13H10ClF2NS/c14-9-2-1-8(13(16)3-9)7-18-12-5-10(15)4-11(17)6-12/h1-6H,7,17H2
InChIKeyWUIJVNSLNHHXAF-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-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 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline (CID 114849718) is 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline is Nc1cc(F)cc(SCc2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is WUIJVNSLNHHXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NS/c14-9-2-1-8(13(16)3-9)7-18-12-5-10(15)4-11(17)6-12/h1-6H,7,17H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline?
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 285.75 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 114849718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).