4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline

C14H13ClFNOS — CID 79527953

IUPAC4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCCOc1ccccc1F
InChIInChI=1S/C14H13ClFNOS/c15-10-5-6-12(17)14(9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9H,7-8,17H2
InChIKeyIOKVBPOENJCMMK-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.23
Rot. Bonds5

About 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline

4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline (PubChem CID 79527953) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
PubChem CID79527953
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCCOc1ccccc1F
InChIInChI=1S/C14H13ClFNOS/c15-10-5-6-12(17)14(9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9H,7-8,17H2
InChIKeyIOKVBPOENJCMMK-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 43304729
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
5-chloro-2-[(2-fluorophenoxy)methyl]aniline
CID 62102569

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline (CID 79527953) is 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline is Nc1ccc(Cl)cc1SCCOc1ccccc1F.
What is the InChIKey of 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
The InChIKey is IOKVBPOENJCMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c15-10-5-6-12(17)14(9-10)19-8-7-18-13-4-2-1-3-11(13)16/h1-6,9H,7-8,17H2.
What are the key properties of 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline?
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline has a molecular weight of 297.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).