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

C13H19F3N2S — CID 112656935

IUPAC4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCC(CSC)N(C)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2S/c1-4-9(8-19-3)18(2)10-5-6-12(17)11(7-10)13(14,15)16/h5-7,9H,4,8,17H2,1-3H3
InChIKeyNEKNIPKQVUQUHM-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.87
Rot. Bonds5

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

4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 112656935) has the molecular formula C13H19F3N2S and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID112656935
Molecular FormulaC13H19F3N2S
Molecular Weight292.37 g/mol
Exact Mass292.12
IUPAC Name4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCC(CSC)N(C)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H19F3N2S/c1-4-9(8-19-3)18(2)10-5-6-12(17)11(7-10)13(14,15)16/h5-7,9H,4,8,17H2,1-3H3
InChIKeyNEKNIPKQVUQUHM-UHFFFAOYSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.87
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-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657003
4-(aminomethyl)-N-methyl-N-pentan-3-yl-3-(trifluoromethyl)aniline
CID 43570547
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 112656941
4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115988039
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
CID 112661746
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
4-N-propan-2-yl-4-N-propyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 43269261
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772794
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
2-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 112657230

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 112656935) is 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine is CCC(CSC)N(C)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is NEKNIPKQVUQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2S/c1-4-9(8-19-3)18(2)10-5-6-12(17)11(7-10)13(14,15)16/h5-7,9H,4,8,17H2,1-3H3.
What are the key properties of 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 292.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 112656935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).