4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

C16H16FNOS — CID 79148989

IUPAC4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cc(F)ccc1N)O2
InChIInChI=1S/C16H16FNOS/c1-10-2-5-15-11(6-10)7-13(19-15)9-20-16-8-12(17)3-4-14(16)18/h2-6,8,13H,7,9,18H2,1H3
InChIKeyYGYMEYVGHQMMCS-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.81
Rot. Bonds3

About 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (PubChem CID 79148989) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
PubChem CID79148989
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cc(F)ccc1N)O2
InChIInChI=1S/C16H16FNOS/c1-10-2-5-15-11(6-10)7-13(19-15)9-20-16-8-12(17)3-4-14(16)18/h2-6,8,13H,7,9,18H2,1H3
InChIKeyYGYMEYVGHQMMCS-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.81
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-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (CID 79148989) is 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is Cc1ccc2c(c1)CC(CSc1cc(F)ccc1N)O2.
What is the InChIKey of 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The InChIKey is YGYMEYVGHQMMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-10-2-5-15-11(6-10)7-13(19-15)9-20-16-8-12(17)3-4-14(16)18/h2-6,8,13H,7,9,18H2,1H3.
What are the key properties of 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline has a molecular weight of 289.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79148989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).