2-fluoro-5-(2-methylsulfanylphenyl)aniline

C13H12FNS — CID 171456179

IUPAC2-fluoro-5-(2-methylsulfanylphenyl)aniline
SMILESCSc1ccccc1-c1ccc(F)c(N)c1
InChIInChI=1S/C13H12FNS/c1-16-13-5-3-2-4-10(13)9-6-7-11(14)12(15)8-9/h2-8H,15H2,1H3
InChIKeyCTXUYWORNZLUMX-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.80
Rot. Bonds2

About 2-fluoro-5-(2-methylsulfanylphenyl)aniline

2-fluoro-5-(2-methylsulfanylphenyl)aniline (PubChem CID 171456179) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylsulfanylphenyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-(2-methylsulfanylphenyl)aniline
PubChem CID171456179
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name2-fluoro-5-(2-methylsulfanylphenyl)aniline
SMILESCSc1ccccc1-c1ccc(F)c(N)c1
InChIInChI=1S/C13H12FNS/c1-16-13-5-3-2-4-10(13)9-6-7-11(14)12(15)8-9/h2-8H,15H2,1H3
InChIKeyCTXUYWORNZLUMX-UHFFFAOYSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylsulfanylphenyl)aniline?
The IUPAC name of 2-fluoro-5-(2-methylsulfanylphenyl)aniline (CID 171456179) is 2-fluoro-5-(2-methylsulfanylphenyl)aniline.
What is the SMILES notation for 2-fluoro-5-(2-methylsulfanylphenyl)aniline?
The canonical SMILES for 2-fluoro-5-(2-methylsulfanylphenyl)aniline is CSc1ccccc1-c1ccc(F)c(N)c1.
What is the InChIKey of 2-fluoro-5-(2-methylsulfanylphenyl)aniline?
The InChIKey is CTXUYWORNZLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c1-16-13-5-3-2-4-10(13)9-6-7-11(14)12(15)8-9/h2-8H,15H2,1H3.
What are the key properties of 2-fluoro-5-(2-methylsulfanylphenyl)aniline?
2-fluoro-5-(2-methylsulfanylphenyl)aniline has a molecular weight of 233.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylsulfanylphenyl)aniline is sourced from PubChem (CID 171456179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).