4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline

C14H13ClFNO2S — CID 102879929

IUPAC4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2cc(Cl)ccc2N)c(F)c1
InChIInChI=1S/C14H13ClFNO2S/c1-19-11-4-2-9(12(16)7-11)8-20(18)14-6-10(15)3-5-13(14)17/h2-7H,8,17H2,1H3
InChIKeyWLBQZVXRBLKVFO-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.38
Rot. Bonds4

About 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline

4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 102879929) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
PubChem CID102879929
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2cc(Cl)ccc2N)c(F)c1
InChIInChI=1S/C14H13ClFNO2S/c1-19-11-4-2-9(12(16)7-11)8-20(18)14-6-10(15)3-5-13(14)17/h2-7H,8,17H2,1H3
InChIKeyWLBQZVXRBLKVFO-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.38
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-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-chloro-2-N-[(2-fluoro-4-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466302
1-(2-amino-5-methoxyphenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863532
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 81182959
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline (CID 102879929) is 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline is COc1ccc(CS(=O)c2cc(Cl)ccc2N)c(F)c1.
What is the InChIKey of 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is WLBQZVXRBLKVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-19-11-4-2-9(12(16)7-11)8-20(18)14-6-10(15)3-5-13(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline has a molecular weight of 313.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 102879929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).