1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine

C12H16F3NO2S — CID 116615036

IUPAC1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)cc1OCCSC(F)(F)F
InChIInChI=1S/C12H16F3NO2S/c1-16-8-9-3-4-10(17-2)7-11(9)18-5-6-19-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyMODGIQYOUNOPOJ-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.05
Rot. Bonds7

About 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine

1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine (PubChem CID 116615036) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine
PubChem CID116615036
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)cc1OCCSC(F)(F)F
InChIInChI=1S/C12H16F3NO2S/c1-16-8-9-3-4-10(17-2)7-11(9)18-5-6-19-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyMODGIQYOUNOPOJ-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
2-[5-methoxy-2-(methylaminomethyl)phenoxy]acetonitrile
CID 61268341
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 81107025
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169
N-methyl-1-[3-(trifluoromethyl)-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615110
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]ethanamine
CID 81107388
1-[4-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61268156
1-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114491839
N-[[4-methoxy-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058315

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine (CID 116615036) is 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine is CNCc1ccc(OC)cc1OCCSC(F)(F)F.
What is the InChIKey of 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine?
The InChIKey is MODGIQYOUNOPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-16-8-9-3-4-10(17-2)7-11(9)18-5-6-19-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine?
1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine has a molecular weight of 295.33 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 116615036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).