4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine

C11H15F3N2OS — CID 116614847

IUPAC4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine
SMILESCN(C)c1ccc(N)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2OS/c1-16(2)8-3-4-9(15)10(7-8)17-5-6-18-11(12,13)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeyXYIKWDYFSQZAIF-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.97
Rot. Bonds5

About 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine

4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine (PubChem CID 116614847) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine
PubChem CID116614847
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine
SMILESCN(C)c1ccc(N)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2OS/c1-16(2)8-3-4-9(15)10(7-8)17-5-6-18-11(12,13)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeyXYIKWDYFSQZAIF-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine (CID 116614847) is 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine is CN(C)c1ccc(N)c(OCCSC(F)(F)F)c1.
What is the InChIKey of 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine?
The InChIKey is XYIKWDYFSQZAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c1-16(2)8-3-4-9(15)10(7-8)17-5-6-18-11(12,13)14/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine?
4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine has a molecular weight of 280.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine is sourced from PubChem (CID 116614847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).