4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline

C15H16FNOS — CID 79144279

IUPAC4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1ccc(OCCSc2cc(F)ccc2N)cc1
InChIInChI=1S/C15H16FNOS/c1-11-2-5-13(6-3-11)18-8-9-19-15-10-12(16)4-7-14(15)17/h2-7,10H,8-9,17H2,1H3
InChIKeyGKORGRXIVQMMQO-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.89
Rot. Bonds5

About 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline

4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline (PubChem CID 79144279) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
PubChem CID79144279
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1ccc(OCCSc2cc(F)ccc2N)cc1
InChIInChI=1S/C15H16FNOS/c1-11-2-5-13(6-3-11)18-8-9-19-15-10-12(16)4-7-14(15)17/h2-7,10H,8-9,17H2,1H3
InChIKeyGKORGRXIVQMMQO-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.89
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-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
CID 43304030
4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline
CID 106453386
5-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 43304229
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
4-[2-(4-methylphenoxy)ethylsulfanyl]pyridin-3-amine
CID 43299979
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
2-[2-(4-bromophenoxy)ethylsulfanyl]-1,4-difluorobenzene
CID 55027206
5-methyl-2-(2-phenoxyethylsulfanyl)aniline
CID 43302590
4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 79148523
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline (CID 79144279) is 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline is Cc1ccc(OCCSc2cc(F)ccc2N)cc1.
What is the InChIKey of 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline?
The InChIKey is GKORGRXIVQMMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-11-2-5-13(6-3-11)18-8-9-19-15-10-12(16)4-7-14(15)17/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline?
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline has a molecular weight of 277.36 g/mol, XLogP of 3.89, 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-(4-methylphenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79144279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).