4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline

C16H18FNOS — CID 63592194

IUPAC4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCCOc1cc(SCc2cccc(C)c2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-3-19-15-9-16(14(18)8-13(15)17)20-10-12-6-4-5-11(2)7-12/h4-9H,3,10,18H2,1-2H3
InChIKeyCFGQEGYSGYBODV-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.41
Rot. Bonds5

About 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline

4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline (PubChem CID 63592194) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
PubChem CID63592194
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
SMILESCCOc1cc(SCc2cccc(C)c2)c(N)cc1F
InChIInChI=1S/C16H18FNOS/c1-3-19-15-9-16(14(18)8-13(15)17)20-10-12-6-4-5-11(2)7-12/h4-9H,3,10,18H2,1-2H3
InChIKeyCFGQEGYSGYBODV-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline (CID 63592194) is 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline is CCOc1cc(SCc2cccc(C)c2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
The InChIKey is CFGQEGYSGYBODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-3-19-15-9-16(14(18)8-13(15)17)20-10-12-6-4-5-11(2)7-12/h4-9H,3,10,18H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline?
4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline has a molecular weight of 291.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 63592194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).