2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

C13H18F3NOS — CID 116617103

IUPAC2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESCc1cc(CCN)cc(C)c1OCCSC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-9-7-11(3-4-17)8-10(2)12(9)18-5-6-19-13(14,15)16/h7-8H,3-6,17H2,1-2H3
InChIKeyVOWMQASGDOYFSZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.44
Rot. Bonds6

About 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (PubChem CID 116617103) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
PubChem CID116617103
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESCc1cc(CCN)cc(C)c1OCCSC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-9-7-11(3-4-17)8-10(2)12(9)18-5-6-19-13(14,15)16/h7-8H,3-6,17H2,1-2H3
InChIKeyVOWMQASGDOYFSZ-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 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 ≤ 53.44
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

2-[4-(3-fluoropropoxy)-3,5-dimethylphenyl]ethanamine
CID 81113900
N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine
CID 116614949
2-[3,5-dimethyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 106705596
3-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N,N-dimethylpropan-1-amine
CID 114526284
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616493
3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616054
[3-fluoro-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615174
2-[4-[(4-ethylphenyl)methoxy]-3,5-dimethylphenyl]ethanamine
CID 63421326
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616040
2-[4-[(4-fluoro-2-methylphenyl)methoxy]-3,5-dimethylphenyl]ethanamine
CID 114348464
2-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]ethanamine
CID 22018512

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The IUPAC name of 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (CID 116617103) is 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is Cc1cc(CCN)cc(C)c1OCCSC(F)(F)F.
What is the InChIKey of 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The InChIKey is VOWMQASGDOYFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-9-7-11(3-4-17)8-10(2)12(9)18-5-6-19-13(14,15)16/h7-8H,3-6,17H2,1-2H3.
What are the key properties of 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is sourced from PubChem (CID 116617103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).