2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline

C16H18FNO2S — CID 43304030

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
SMILESCCOc1ccc(OCCSc2ccc(F)cc2N)cc1
InChIInChI=1S/C16H18FNO2S/c1-2-19-13-4-6-14(7-5-13)20-9-10-21-16-8-3-12(17)11-15(16)18/h3-8,11H,2,9-10,18H2,1H3
InChIKeyBSEODXFZUVIFRV-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.98
Rot. Bonds7

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline (PubChem CID 43304030) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
PubChem CID43304030
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
SMILESCCOc1ccc(OCCSc2ccc(F)cc2N)cc1
InChIInChI=1S/C16H18FNO2S/c1-2-19-13-4-6-14(7-5-13)20-9-10-21-16-8-3-12(17)11-15(16)18/h3-8,11H,2,9-10,18H2,1H3
InChIKeyBSEODXFZUVIFRV-UHFFFAOYSA-N
XLogP3.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenoxyethylsulfanyl)aniline
CID 43304229
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
4-[2-(4-ethoxyphenoxy)ethylsulfanyl]pyridin-3-amine
CID 43299772
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
2-[2-(2-aminoethoxy)ethylsulfanyl]-5-fluoroaniline
CID 103482663
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
5-fluoro-2-(methoxymethylsulfanyl)aniline
CID 65364453
2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
2-(4-ethoxyphenoxy)-5-fluoroaniline
CID 19627143

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline (CID 43304030) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline is CCOc1ccc(OCCSc2ccc(F)cc2N)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline?
The InChIKey is BSEODXFZUVIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-2-19-13-4-6-14(7-5-13)20-9-10-21-16-8-3-12(17)11-15(16)18/h3-8,11H,2,9-10,18H2,1H3.
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline has a molecular weight of 307.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43304030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).