4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline

C15H16FNO2S — CID 81182817

IUPAC4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(C)cc1CS(=O)c1cc(F)ccc1N
InChIInChI=1S/C15H16FNO2S/c1-10-3-6-14(19-2)11(7-10)9-20(18)15-8-12(16)4-5-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyBQNMZFVZJPAYJW-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.03
Rot. Bonds4

About 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline

4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline (PubChem CID 81182817) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
PubChem CID81182817
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(C)cc1CS(=O)c1cc(F)ccc1N
InChIInChI=1S/C15H16FNO2S/c1-10-3-6-14(19-2)11(7-10)9-20(18)15-8-12(16)4-5-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyBQNMZFVZJPAYJW-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

2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
[3-[(2,5-difluorophenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64653492
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
[5-fluoro-2-[(2-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328070
[3-[(2,4-dimethylphenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64659288
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline (CID 81182817) is 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline is COc1ccc(C)cc1CS(=O)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline?
The InChIKey is BQNMZFVZJPAYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10-3-6-14(19-2)11(7-10)9-20(18)15-8-12(16)4-5-13(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline?
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline 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 4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81182817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).