4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine

C12H19FN2S — CID 103590744

IUPAC4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSC(C)(C)CNc1cc(C)c(F)cc1N
InChIInChI=1S/C12H19FN2S/c1-8-5-11(10(14)6-9(8)13)15-7-12(2,3)16-4/h5-6,15H,7,14H2,1-4H3
InChIKeyXQZCOIWINCFRKS-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.27
Rot. Bonds4

About 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine

4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine (PubChem CID 103590744) has the molecular formula C12H19FN2S and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
PubChem CID103590744
Molecular FormulaC12H19FN2S
Molecular Weight242.36 g/mol
Exact Mass242.13
IUPAC Name4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSC(C)(C)CNc1cc(C)c(F)cc1N
InChIInChI=1S/C12H19FN2S/c1-8-5-11(10(14)6-9(8)13)15-7-12(2,3)16-4/h5-6,15H,7,14H2,1-4H3
InChIKeyXQZCOIWINCFRKS-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.27
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-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-2-ol
CID 103590481
4-fluoro-5-methyl-1-N-(2-methylprop-2-enyl)benzene-1,2-diamine
CID 103590813
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
1-N-[(1-ethylpiperidin-4-yl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590215
2-(2-amino-4-fluoro-5-methylanilino)ethanesulfonamide
CID 103589964
3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
3-(2-amino-4-fluoro-5-methylanilino)-2-methylpropan-1-ol
CID 103590479
3-(2-amino-4-fluoro-5-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 103590704
3-[2-(2-amino-4-fluoro-5-methylanilino)ethylsulfanyl]propan-1-ol
CID 114171723
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 103590050
4-fluoro-5-methyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,2-diamine
CID 103590333

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine (CID 103590744) is 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine is CSC(C)(C)CNc1cc(C)c(F)cc1N.
What is the InChIKey of 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
The InChIKey is XQZCOIWINCFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2S/c1-8-5-11(10(14)6-9(8)13)15-7-12(2,3)16-4/h5-6,15H,7,14H2,1-4H3.
What are the key properties of 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine has a molecular weight of 242.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 103590744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).