2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

C12H16F3NS — CID 104668531

IUPAC2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCSCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-2-17-8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyXDMZFPXWMCDUIC-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.55
Rot. Bonds6

About 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 104668531) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID104668531
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCSCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-2-17-8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyXDMZFPXWMCDUIC-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 115907731
3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
CID 114472266
2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 113236210
6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356
N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 130272670
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
N'-methyl-N'-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 62635384
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
3-methyl-2-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 102904012
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615591
2-(cyclohexen-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 17210199
N-ethoxy-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115279415

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 104668531) is 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is CCSCCNCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is XDMZFPXWMCDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-2-17-8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h3-6,16H,2,7-9H2,1H3.
What are the key properties of 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 263.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 104668531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).