2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine

C12H16F3NO2S — CID 169149528

IUPAC2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNCCc1cc(OC)c(OC)c(SC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2S/c1-16-5-4-8-6-9(17-2)11(18-3)10(7-8)19-12(13,14)15/h6-7,16H,4-5H2,1-3H3
InChIKeyMQARFYKQGXNUDB-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.08
Rot. Bonds6

About 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine

2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 169149528) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine
PubChem CID169149528
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNCCc1cc(OC)c(OC)c(SC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2S/c1-16-5-4-8-6-9(17-2)11(18-3)10(7-8)19-12(13,14)15/h6-7,16H,4-5H2,1-3H3
InChIKeyMQARFYKQGXNUDB-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]methanol
CID 68686622
2-(3-methoxy-4-methylsulfanylphenyl)-N-methylethanamine
CID 117302149
2-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 117422639
N-ethyl-2-(3,4,5-trimethoxyphenyl)ethanamine
CID 14089100
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 64867479
[2-(3,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228320
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3-tert-butyl-4-methoxy-5-methylphenyl)-N-methylethanamine
CID 117343656
N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine;2,4,6-trinitrophenol
CID 16637665
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
CID 117391930
2-(2-chloro-3,4,6-trimethoxyphenyl)-N-methylethanamine
CID 117403574

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine (CID 169149528) is 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine is CNCCc1cc(OC)c(OC)c(SC(F)(F)F)c1.
What is the InChIKey of 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is MQARFYKQGXNUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-16-5-4-8-6-9(17-2)11(18-3)10(7-8)19-12(13,14)15/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine?
2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 295.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethoxy-5-(trifluoromethylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 169149528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).