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

C13H18F3NOS — CID 103711426

IUPAC2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCSC(C)(C)CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NOS/c1-12(2,19-3)9-17-8-10-5-4-6-11(7-10)18-13(14,15)16/h4-7,17H,8-9H2,1-3H3
InChIKeyFJNDEUWJGXVTBD-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.82
Rot. Bonds6

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

2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 103711426) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID103711426
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCSC(C)(C)CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H18F3NOS/c1-12(2,19-3)9-17-8-10-5-4-6-11(7-10)18-13(14,15)16/h4-7,17H,8-9H2,1-3H3
InChIKeyFJNDEUWJGXVTBD-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[[3-(trifluoromethoxy)phenyl]methylamino]propane-1,2-diol
CID 107104503
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649
(2R)-1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 86814419
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine (CID 103711426) is 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine is CSC(C)(C)CNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is FJNDEUWJGXVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-12(2,19-3)9-17-8-10-5-4-6-11(7-10)18-13(14,15)16/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 293.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfanyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103711426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).