4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline

C15H16FNOS — CID 79144033

IUPAC4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1cccc(OCCSc2cc(F)ccc2N)c1
InChIInChI=1S/C15H16FNOS/c1-11-3-2-4-13(9-11)18-7-8-19-15-10-12(16)5-6-14(15)17/h2-6,9-10H,7-8,17H2,1H3
InChIKeyDPOXUHPFPPRXEK-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.89
Rot. Bonds5

About 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline

4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline (PubChem CID 79144033) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline
PubChem CID79144033
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1cccc(OCCSc2cc(F)ccc2N)c1
InChIInChI=1S/C15H16FNOS/c1-11-3-2-4-13(9-11)18-7-8-19-15-10-12(16)5-6-14(15)17/h2-6,9-10H,7-8,17H2,1H3
InChIKeyDPOXUHPFPPRXEK-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline (CID 79144033) is 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline is Cc1cccc(OCCSc2cc(F)ccc2N)c1.
What is the InChIKey of 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline?
The InChIKey is DPOXUHPFPPRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c1-11-3-2-4-13(9-11)18-7-8-19-15-10-12(16)5-6-14(15)17/h2-6,9-10H,7-8,17H2,1H3.
What are the key properties of 4-fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline?
4-fluoro-2-[2-(3-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-(3-methylphenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79144033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).