2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

C11H14F3NS2 — CID 60699399

IUPAC2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCSCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NS2/c1-16-7-6-15-8-9-2-4-10(5-3-9)17-11(12,13)14/h2-5,15H,6-8H2,1H3
InChIKeyWREHRBSYNHGQEC-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.75
Rot. Bonds6

About 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 60699399) has the molecular formula C11H14F3NS2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID60699399
Molecular FormulaC11H14F3NS2
Molecular Weight281.37 g/mol
Exact Mass281.05
IUPAC Name2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCSCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NS2/c1-16-7-6-15-8-9-2-4-10(5-3-9)17-11(12,13)14/h2-5,15H,6-8H2,1H3
InChIKeyWREHRBSYNHGQEC-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 55090515
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63476546
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 43720459

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (CID 60699399) is 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is CSCCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is WREHRBSYNHGQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS2/c1-16-7-6-15-8-9-2-4-10(5-3-9)17-11(12,13)14/h2-5,15H,6-8H2,1H3.
What are the key properties of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 281.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 60699399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).