5-fluoro-2-(4-methylsulfanylphenoxy)aniline

C13H12FNOS — CID 63649631

IUPAC5-fluoro-2-(4-methylsulfanylphenoxy)aniline
SMILESCSc1ccc(Oc2ccc(F)cc2N)cc1
InChIInChI=1S/C13H12FNOS/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8H,15H2,1H3
InChIKeyOUFMIXXXBYGCTM-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.92
Rot. Bonds3

About 5-fluoro-2-(4-methylsulfanylphenoxy)aniline

5-fluoro-2-(4-methylsulfanylphenoxy)aniline (PubChem CID 63649631) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylsulfanylphenoxy)aniline.

Molecular Properties

Compound Name5-fluoro-2-(4-methylsulfanylphenoxy)aniline
PubChem CID63649631
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name5-fluoro-2-(4-methylsulfanylphenoxy)aniline
SMILESCSc1ccc(Oc2ccc(F)cc2N)cc1
InChIInChI=1S/C13H12FNOS/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8H,15H2,1H3
InChIKeyOUFMIXXXBYGCTM-UHFFFAOYSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.92
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-(4-tert-butylphenoxy)-5-fluoroaniline
CID 26189672
2-(4-chlorophenoxy)-5-fluoroaniline
CID 26189667
2-(4-ethoxyphenoxy)-5-fluoroaniline
CID 19627143
2-[4-[(2R)-butan-2-yl]phenoxy]-5-fluoroaniline
CID 26189675
3-amino-N,N-dimethyl-4-(4-methylsulfanylphenoxy)benzamide
CID 82992971
2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 26189668
3-amino-4-(4-fluorophenoxy)phenol
CID 14722260
1-fluoro-3-(4-methylsulfanylphenoxy)benzene
CID 138722497
3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline
CID 63649307
2-(5-fluoro-2-methylphenoxy)-5-methoxyaniline
CID 102980202
4-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63647439
[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
CID 142087968

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylsulfanylphenoxy)aniline?
The IUPAC name of 5-fluoro-2-(4-methylsulfanylphenoxy)aniline (CID 63649631) is 5-fluoro-2-(4-methylsulfanylphenoxy)aniline.
What is the SMILES notation for 5-fluoro-2-(4-methylsulfanylphenoxy)aniline?
The canonical SMILES for 5-fluoro-2-(4-methylsulfanylphenoxy)aniline is CSc1ccc(Oc2ccc(F)cc2N)cc1.
What is the InChIKey of 5-fluoro-2-(4-methylsulfanylphenoxy)aniline?
The InChIKey is OUFMIXXXBYGCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8H,15H2,1H3.
What are the key properties of 5-fluoro-2-(4-methylsulfanylphenoxy)aniline?
5-fluoro-2-(4-methylsulfanylphenoxy)aniline has a molecular weight of 249.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylsulfanylphenoxy)aniline is sourced from PubChem (CID 63649631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).