(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

C12H16F3NOS — CID 104891255

IUPAC(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESCc1ccc([C@H](C)N)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-8-3-4-10(9(2)16)11(7-8)17-5-6-18-12(13,14)15/h3-4,7,9H,5-6,16H2,1-2H3/t9-/m0/s1
InChIKeyQYYSIEIJKWRVGM-VIFPVBQESA-N
MW279.33 g/mol
LogP3.65
Rot. Bonds5

About (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine

(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (PubChem CID 104891255) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
PubChem CID104891255
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
SMILESCc1ccc([C@H](C)N)c(OCCSC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-8-3-4-10(9(2)16)11(7-8)17-5-6-18-12(13,14)15/h3-4,7,9H,5-6,16H2,1-2H3/t9-/m0/s1
InChIKeyQYYSIEIJKWRVGM-VIFPVBQESA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine
CID 114271257
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
N-methyl-1-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116615019
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
(1R)-1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethanamine
CID 63639630
2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
CID 63650862
2-[2-[2-(1-aminoethyl)-5-methylphenoxy]ethoxy]ethanol
CID 63639091
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N,N-dimethylpropanamide
CID 55246301

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine (CID 104891255) is (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is Cc1ccc([C@H](C)N)c(OCCSC(F)(F)F)c1.
What is the InChIKey of (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
The InChIKey is QYYSIEIJKWRVGM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-8-3-4-10(9(2)16)11(7-8)17-5-6-18-12(13,14)15/h3-4,7,9H,5-6,16H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine?
(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine is sourced from PubChem (CID 104891255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).