5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline

C14H13BrFNOS — CID 43305986

IUPAC5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCCOc1ccc(F)cc1
InChIInChI=1S/C14H13BrFNOS/c15-10-1-6-14(13(17)9-10)19-8-7-18-12-4-2-11(16)3-5-12/h1-6,9H,7-8,17H2
InChIKeyWQJLPXLRJSGLID-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.34
Rot. Bonds5

About 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline

5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline (PubChem CID 43305986) has the molecular formula C14H13BrFNOS and a molecular weight of 342.23 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
PubChem CID43305986
Molecular FormulaC14H13BrFNOS
Molecular Weight342.23 g/mol
Exact Mass340.99
IUPAC Name5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCCOc1ccc(F)cc1
InChIInChI=1S/C14H13BrFNOS/c15-10-1-6-14(13(17)9-10)19-8-7-18-12-4-2-11(16)3-5-12/h1-6,9H,7-8,17H2
InChIKeyWQJLPXLRJSGLID-UHFFFAOYSA-N
XLogP4.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.34
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

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
CID 43304030
5-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 43304229
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
2-[2-(4-bromophenoxy)ethylsulfanyl]-1,4-difluorobenzene
CID 55027206
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 79134561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline (CID 43305986) is 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline is Nc1cc(Br)ccc1SCCOc1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
The InChIKey is WQJLPXLRJSGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNOS/c15-10-1-6-14(13(17)9-10)19-8-7-18-12-4-2-11(16)3-5-12/h1-6,9H,7-8,17H2.
What are the key properties of 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline has a molecular weight of 342.23 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 43305986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).