N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

C13H18F3NOS — CID 116615019

IUPACN-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESCNC(C)c1cc(C)ccc1OCCSC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-9-4-5-12(11(8-9)10(2)17-3)18-6-7-19-13(14,15)16/h4-5,8,10,17H,6-7H2,1-3H3
InChIKeyVJLZWQXDFIJTCN-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.91
Rot. Bonds6

About N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (PubChem CID 116615019) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
PubChem CID116615019
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC NameN-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESCNC(C)c1cc(C)ccc1OCCSC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-9-4-5-12(11(8-9)10(2)17-3)18-6-7-19-13(14,15)16/h4-5,8,10,17H,6-7H2,1-3H3
InChIKeyVJLZWQXDFIJTCN-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
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

1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 104891255
N-methyl-1-[5-methyl-2-(2-methylpropoxy)phenyl]ethanamine
CID 43505072
1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 107716449
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103
2,2-dimethyl-6-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]hexanenitrile
CID 106708794
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
N-methyl-1-[5-methyl-2-(2-methylbutoxy)phenyl]ethanamine
CID 62103815
N-methyl-1-[5-methyl-2-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340692
N-methyl-1-[5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493032
N-methyl-1-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 43505135
N-cyclopropyl-3-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]propanamide
CID 62628086

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The IUPAC name of N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (CID 116615019) is N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is CNC(C)c1cc(C)ccc1OCCSC(F)(F)F.
What is the InChIKey of N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The InChIKey is VJLZWQXDFIJTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9-4-5-12(11(8-9)10(2)17-3)18-6-7-19-13(14,15)16/h4-5,8,10,17H,6-7H2,1-3H3.
What are the key properties of N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is sourced from PubChem (CID 116615019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).