3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline

C14H14FNOS — CID 79134561

IUPAC3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1cccc(SCCOc2ccc(F)cc2)c1
InChIInChI=1S/C14H14FNOS/c15-11-4-6-13(7-5-11)17-8-9-18-14-3-1-2-12(16)10-14/h1-7,10H,8-9,16H2
InChIKeyCEWMYOPGBVJUFJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.58
Rot. Bonds5

About 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline

3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline (PubChem CID 79134561) has the molecular formula C14H14FNOS and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
PubChem CID79134561
Molecular FormulaC14H14FNOS
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
SMILESNc1cccc(SCCOc2ccc(F)cc2)c1
InChIInChI=1S/C14H14FNOS/c15-11-4-6-13(7-5-11)17-8-9-18-14-3-1-2-12(16)10-14/h1-7,10H,8-9,16H2
InChIKeyCEWMYOPGBVJUFJ-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.58
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

4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
3-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]aniline
CID 82182902
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529904
5-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 43304229
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366429
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline (CID 79134561) is 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline is Nc1cccc(SCCOc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
The InChIKey is CEWMYOPGBVJUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS/c15-11-4-6-13(7-5-11)17-8-9-18-14-3-1-2-12(16)10-14/h1-7,10H,8-9,16H2.
What are the key properties of 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline?
3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline has a molecular weight of 263.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79134561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).