N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine

C12H16F3NOS — CID 105141589

IUPACN-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCNC(CCSC)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-16-10(7-8-18-2)9-5-3-4-6-11(9)17-12(13,14)15/h3-6,10,16H,7-8H2,1-2H3
InChIKeyXNRZSWLJLBDSSO-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.60
Rot. Bonds6

About N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine

N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 105141589) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID105141589
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC NameN-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
SMILESCNC(CCSC)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-16-10(7-8-18-2)9-5-3-4-6-11(9)17-12(13,14)15/h3-6,10,16H,7-8H2,1-2H3
InChIKeyXNRZSWLJLBDSSO-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(furan-2-yl)-N-methyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine
CID 105141555
2-butan-2-ylsulfanyl-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 65136492
1-(5-fluoro-2-methoxyphenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105176598
N-methyl-2-thiophen-2-yl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 62790932
[2-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propyl]hydrazine
CID 114222154
1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluoro-N-methylbutan-1-amine
CID 104992818
1-(2,3-dichlorophenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105141888
2,2-dimethoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 79492226
1-(4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105088240
1-(2-fluorophenyl)-N-methyl-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 63084391
2-tert-butylsulfanyl-N-ethyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 65133009
2-methoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]butan-1-amine
CID 116715413

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine (CID 105141589) is N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine is CNC(CCSC)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is XNRZSWLJLBDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-16-10(7-8-18-2)9-5-3-4-6-11(9)17-12(13,14)15/h3-6,10,16H,7-8H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine?
N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 279.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfanyl-1-[2-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 105141589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).