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

C13H13FN2S — CID 29066750

IUPAC4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccc(Nc2ccc(F)cc2N)cc1
InChIInChI=1S/C13H13FN2S/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyKGVJGXPAFWLAMF-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.87
Rot. Bonds3

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

4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine (PubChem CID 29066750) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
PubChem CID29066750
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccc(Nc2ccc(F)cc2N)cc1
InChIInChI=1S/C13H13FN2S/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyKGVJGXPAFWLAMF-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

1-N-(4-ethylsulfanylphenyl)-4-fluorobenzene-1,2-diamine
CID 115124716
4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66066450
4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
CID 107643386
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
4-fluoro-1-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 29067640
1-N-(4-ethoxyphenyl)-4-fluorobenzene-1,2-diamine
CID 29066421
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
4-fluoro-1-N-(6-methylnaphthalen-2-yl)benzene-1,2-diamine
CID 115124737
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-chloro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148758
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
4-N-(2,4-difluorophenyl)benzene-1,4-diamine
CID 4764057

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine (CID 29066750) is 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine is CSc1ccc(Nc2ccc(F)cc2N)cc1.
What is the InChIKey of 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The InChIKey is KGVJGXPAFWLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8,16H,15H2,1H3.
What are the key properties of 4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
4-fluoro-1-N-(4-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-(4-methylsulfanylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 29066750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).