4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine

C12H19FN2S — CID 112656941

IUPAC4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
SMILESCCC(CSC)N(C)c1cc(F)ccc1N
InChIInChI=1S/C12H19FN2S/c1-4-10(8-16-3)15(2)12-7-9(13)5-6-11(12)14/h5-7,10H,4,8,14H2,1-3H3
InChIKeyWUQGLLNVTAOMCH-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.99
Rot. Bonds5

About 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine

4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine (PubChem CID 112656941) has the molecular formula C12H19FN2S and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
PubChem CID112656941
Molecular FormulaC12H19FN2S
Molecular Weight242.36 g/mol
Exact Mass242.13
IUPAC Name4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
SMILESCCC(CSC)N(C)c1cc(F)ccc1N
InChIInChI=1S/C12H19FN2S/c1-4-10(8-16-3)15(2)12-7-9(13)5-6-11(12)14/h5-7,10H,4,8,14H2,1-3H3
InChIKeyWUQGLLNVTAOMCH-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.99
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

4-fluoro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657072
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660564
4-fluoro-2-N-methyl-2-N-(3-methylbutan-2-yl)benzene-1,2-diamine
CID 62378498
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112656900
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
2-N,2-N-diethyl-4-fluorobenzene-1,2-diamine
CID 62376405
3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 104834825
6-chloro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pyridine-2,3-diamine
CID 112656901
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657083
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657003

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine (CID 112656941) is 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine is CCC(CSC)N(C)c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
The InChIKey is WUQGLLNVTAOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2S/c1-4-10(8-16-3)15(2)12-7-9(13)5-6-11(12)14/h5-7,10H,4,8,14H2,1-3H3.
What are the key properties of 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine?
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine has a molecular weight of 242.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 112656941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).