3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline

C15H16FNO2S — CID 102879973

IUPAC3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
SMILESCOc1ccc(CS(=O)c2cc(N)ccc2C)c(F)c1
InChIInChI=1S/C15H16FNO2S/c1-10-3-5-12(17)7-15(10)20(18)9-11-4-6-13(19-2)8-14(11)16/h3-8H,9,17H2,1-2H3
InChIKeyACDJNTHOQHLDKR-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.03
Rot. Bonds4

About 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline

3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline (PubChem CID 102879973) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
PubChem CID102879973
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
SMILESCOc1ccc(CS(=O)c2cc(N)ccc2C)c(F)c1
InChIInChI=1S/C15H16FNO2S/c1-10-3-5-12(17)7-15(10)20(18)9-11-4-6-13(19-2)8-14(11)16/h3-8H,9,17H2,1-2H3
InChIKeyACDJNTHOQHLDKR-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
1-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propan-2-amine
CID 102879995
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
2-[(5-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81190861
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline (CID 102879973) is 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline is COc1ccc(CS(=O)c2cc(N)ccc2C)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is ACDJNTHOQHLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10-3-5-12(17)7-15(10)20(18)9-11-4-6-13(19-2)8-14(11)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline?
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline has a molecular weight of 293.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 102879973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).