4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine

C13H13FN2S — CID 107643386

IUPAC4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccccc1Nc1ccc(F)cc1N
InChIInChI=1S/C13H13FN2S/c1-17-13-5-3-2-4-12(13)16-11-7-6-9(14)8-10(11)15/h2-8,16H,15H2,1H3
InChIKeyMHSFPDPZACPHDB-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.87
Rot. Bonds3

About 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine

4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine (PubChem CID 107643386) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
PubChem CID107643386
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccccc1Nc1ccc(F)cc1N
InChIInChI=1S/C13H13FN2S/c1-17-13-5-3-2-4-12(13)16-11-7-6-9(14)8-10(11)15/h2-8,16H,15H2,1H3
InChIKeyMHSFPDPZACPHDB-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
5-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 58459238
1-N-(2,5-dimethylphenyl)-4-fluorobenzene-1,2-diamine
CID 29067161
4-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067640
1-N-(4-ethylsulfanylphenyl)-4-fluorobenzene-1,2-diamine
CID 115124716
5-amino-2-(2-methylsulfanylanilino)benzenesulfonamide
CID 107643436
4-fluoro-1-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 20780029
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
1-N-(2-fluorophenyl)-4-methylbenzene-1,2-diamine
CID 43168899
4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63982479
[1-[4-fluoro-2-(2-methylsulfanylanilino)anilino]-1-oxopropan-2-yl]carbamic acid
CID 67431852
4-fluoro-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 62868013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine (CID 107643386) is 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine is CSc1ccccc1Nc1ccc(F)cc1N.
What is the InChIKey of 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine?
The InChIKey is MHSFPDPZACPHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-17-13-5-3-2-4-12(13)16-11-7-6-9(14)8-10(11)15/h2-8,16H,15H2,1H3.
What are the key properties of 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine?
4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine has a molecular weight of 248.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 107643386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).