4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline

C14H13F2NS2 — CID 79147727

IUPAC4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCCSc1ccccc1F
InChIInChI=1S/C14H13F2NS2/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
InChIKeyNJCICLJMZFWTCF-UHFFFAOYSA-N
MW297.39 g/mol
LogP4.43
Rot. Bonds5

About 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline

4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline (PubChem CID 79147727) has the molecular formula C14H13F2NS2 and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
PubChem CID79147727
Molecular FormulaC14H13F2NS2
Molecular Weight297.39 g/mol
Exact Mass297.05
IUPAC Name4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCCSc1ccccc1F
InChIInChI=1S/C14H13F2NS2/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
InChIKeyNJCICLJMZFWTCF-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 54.43
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'}

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Related Compounds

5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
5-fluoro-2-(2-phenylsulfanylethylsulfanyl)aniline
CID 79222282
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
4-fluoro-2-nonylsulfanylaniline
CID 79147730
2-[3-(2,5-difluorophenyl)sulfanylpropoxy]aniline
CID 43518988
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 79148523
4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline
CID 106453386
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline (CID 79147727) is 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline is Nc1ccc(F)cc1SCCSc1ccccc1F.
What is the InChIKey of 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
The InChIKey is NJCICLJMZFWTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NS2/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-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline?
4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline has a molecular weight of 297.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline is sourced from PubChem (CID 79147727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).